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807 Author Index Abarenkov, Igor See Heine, V. Abd-Elmiguid, Mohsen M., Hugo Pattyn, and Shmuel Bukshpan, 1994, Microscopic Observation of the s—xl transition in metallic cesium under high pressure, Phys. Rev. Letters 72, 502. 576 Adler, D., 1968, Insulating and Metallic States in Transition-Metal Oxides, Solid State Physics 21, ed. by F. Seitz, D. Turnbull, and H. Ehrenreich, p. 1. 677 Ahuja, Rajeev, Olle Eriksson, J. M. Wills, and Borje Johansson, 1995, Theoretical confirmation of the high -pressure simple cubic phase in calcium. Phys. Rev. Letters 75,3473. 578 Aigran, P., and M. Balkansky, 1961, Selected Constants Relative to Photoconductors, Pergamon, Press, New York. 167 Allen, F. G. See Gobeli, G. W. Allen, P. B. See Chadi, D. J., Chakraborty, B. Allen, Roland E. See Liu, Yi Almqvist, L. See Stedman, R. Althoff, J. D. See Moriarty, John A. Anastassakis, E., and M. Cardona, 1985, Phys. Stat. Solidi (b) 129, 101. 163 Andersen, O. K., 1973, Solid State Commun. 13, 133. 69, 83, 531, 536, 542, 543, 556 Andersen, O. K., 1975, Phys. Rev. B12, 3060. 565, 642 Andersen, O. K., and O. Jepsen, 1977, Physica (Utrecht) 91B, 317. 538, 539, 548, 560, 563 Andersen, O. K., W. Klose, and H. Nohl, 1978, Phys Rev. B17, 1209. 531, 543, 544 Anderson, O. K. See Jepsen, O., Mackintosh, A. R., Savrasov, S. Y., Skriver, H. L. Anderson, P. W., 1961, Phys. Rev. 124, 41. 598ff, 612 Anderson, P. W., B. I. Halperin, and C. N. Varma, 1972, Phil. Mag. 25, 1. 790 Anderson, R. L., 1960, Proceedings of the International Conference on Semiconductors, Prague, 1960, Czechoslovakian Academy of Sciences, Prague, p. 563. 743 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

808 Author Index Andreoni, W. See Blochl, Peter E. Andriotis, A. N., and M. Menon, 1998, Phys. Rev. B57, 10069. 597 Angelo, J. E. See Nicolini, R. Animalu, A. O. E., and V. Heine, 1965, Phil. Mag. 12, 1249. Tables for these metals are listed in Harrison (1966), 309 ff. 460 Antoniou, A. A., and J. A. Morrison, 1965, J. App. Phys. 36, 1873. 790 Aoki, M. See Horsfield, A. P. Armster, Sean Q. See Fiolhais, Carlos Aryasetiawan, F. See Schonberger, U. Ashburn,J.R. SeeWu,M. K. Ashcroft, N. W., 1966, Physics Letters 33,48. 445 Ashcroft, N. W., and D. C. Langreth, 1967, Phys. Rev. 155 , 682. 39 Ashcroft, N. W., and J. Lekner, 1966, Phys. Rev. 145, 83. 507 Bachelet, G. B. See Scheffler, M. Bailley, F., and P. Manca, 1972, in Chemical Bonds in Solids, N. N. Sirota, ed., 1, 28, Plenum Press, New York. 160 Baldereschi, A., 1973, Mean value point in the Brillouin Zone, Phys. Rev. B7 , 5212. 348, 349 Baldereschi, A. See Nicolini, R. Baldini, G., 1962, Phys. Rev. 128, 1562. 762 Balian, R., D. Bessis, and G. A. Mezincescu, 1995, Form of kinetic energy in effective- mass Hamiltonians for heterostructures, Phys. Rev. B51, 17624. 739 Balkansky, M. See Aigran, P. Balslev, I., 1966, Phys. Rev. 143, 636. 261 Bar-Yam, Y., and J. D. Joannopoulos, 1984, Barrier to migration of the silicon self- interstitial , Phys. Rev. Letters 52, 1129 and Silicon self-interstitial migration: multiple paths and charge states, Phys Rev. B30, 2216. 317 Bardeen, J., D. M. Ginsberg, and M. Salamon, 1987, in Novel Superconductivity, edited by Stuart A. Wolf and Vladimir Z. Kresin, Plenum, New York, 333. 712 Bardeen, J., and W. Shockley, 1950, Phys. Rev. 80, 72. 255, 270 Baris ic , S., J. Labbe, and J. Friedel, 1970, Phys. Rev. Letters 25, 919. 703 Baroni, S. See Nicolini, R. Battels, R. A., and D. R. Schule, 1965, J. Phys. Chem. Solids 26, 537. 365 Baski, A. A. See Nogami, J. Batlogg, B., E. Kaldis, A. Schlegel, and P. Wachter, 1976, Phys. Rev. B14,5503. 648 Baumeister, T., 1967, ed. of Standard Handbook for Mechanical Engineers, 7th ed., McGraw-Hill, New York. 498 Baybarz, R. D. See Nugent, L. J. Bechstedt, F., and W. A. Harrison, 1989, Lattice relaxation around substitutional defects in semiconductors, Phys. Rev. B39, 5041. 67, 68, 85, 86, 89 Bednorz, J. G., and K. A. Mtiller, 1986, Z. Phys. B64, 189. 704 Belak, J. F. See Moriarty, J.A. Beller, Mara, 1998, Physics Today, September 1998, p. 29. 556 Bendow, B„ P. D. Gianino, Y. Tsay, and S. S. Mitra, 1974, Appl. Opt. 13, 2382. 383 Bennett, L. H. See Watson, R. E. Bennett, W. R., W. Schwarzacher, and W. F. Egelhoff, Jr., 1990, Phys. Rev. Letters 65, 3169. 723 Bennetto, J., and David Vanderbilt, 1996, Semiconductor effective charges from tight- binding theory, Phys. Rev. B53, 15417. 163 Berding, Martha, 1995 (private communication). 304 Bernardes, N., 1958, Phys. Rev. 112, 1534. 768 Bessis, D. See Balian, R. Bhandra, R. See Parkin, S. S. P. Biegelsen, D. K., J. C. Zesch, and C. Schwab, 1976, Photoelasticity of the Cuprous Halides, Phys. Rev. B14, 3578. 173 Bilz, H. and W. Kress, 1979, Phonon Dispersion Relations in Insulators , Springer-Verlag, Berlin. 124 Binnig, G., H. Rohrer, Ch. Gerber, and E. Weibel, 1983, Phys. Rev. Letters 50, 120. 731, 737 Birchall, J. D., and A. Kelly, 1983, Scientific American 248, 104. 399 Biswas, R„ and D. R. Hamann, 1985, Phys. Rev. Letters 55,2001. 131 Biswas, R., and D. R. Hamann, 1987, Phys. Rev. B36, 6434. 131 Bloch, F., 1928, Z. Physik 52, 555. 434, 787 Blochl, Peter E., Enrico Smargiassi, R. Car, D. B. Laks, W. Andreoni, and S. T. Pantelides, 1993, First-principles calculations of self- diffusion constants in silicon, Phys. Rev. Letters, 70,24325. 318 Boehme, R. G. See Erbil, A. Bloemen, P. J. H. See Johnson, M. T. Blount, E. I., 1962, Phys. Rev. 126 , 1636. 236 Boring, A. M. See Soderlind, P. E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Author Index 809 Bom, M., 1931, Ergebn. d. exakt. Naturw. 10, 387. 339 Born, M., and K. Huang, 1954, Dynamical Theory of Crystal Lattices, Oxford University Press Oxford. 131, 367, 496 Bozorth, R. M., 1951, Ferromagnetism , Van Nostrand, Princeton, 591. Bowen, R. Chris See Boykin, Timothy B. Boyce, J. B. See Mikkelsen, J. C. Boyer, J. L. See Papaconstantopoulos, D. A. Boykin, T. B., 1997, A more complete treatment of spin-orbit effects in tight-binding models, Phys. Rev. B56, 9613. See also Boykin, et al., 1997. 240 Boykin, Timothy B . , Gerhard Klimeck, R. Chris Bowen, and Roger Lake, 1997, Phys. Rev. B56, 4102. 240 Bozorth, R. M., 1960, and J. H. Van Vleck, Phys. Rev. 118, 1493. 635 Brajczewska, Marta See Fiolhais, Carlos Bratina, G. See Nicolini, R. Bratkovsky, A. M. See Horsfield, A. P. Braunstein, R. and E. O. Kane, 1962, J. Phys. Chem. Solids 23, 1423. 201 Brebrick, R. F. See Su, Ching-Hua Brewer, Leo, 1971, Energies of the Electronic Configurations of the Lanthanide and Actinide Neutral Atoms, J. Opt. Soc. Am., 61,1101.605, 607, 608, 611 Brock, J., 1981, Private communication. 355 Brodsky,M. B., 1978, Rep. Prog. Phys. 41, 1547. 630 Brooks, M. S. S., 1984, J. Phys. F. 14,639; 14, 653, and 14, 857. 622, 682 Brudervoll, T., D. S. Citrin, N. E. Christensen, and M. Cardona,1993, Calculated band structure of zinc-blende-type SnGe, Phys. Rev. B48, 17128. 240 Bruno, P., and C. Chappert, 1991, Phys. Rev. Letters 67, 1602. 724 Brus, L. E. See Haddon, R. C. Bryant, G. W., and G. D. Mahan, 1978, Phys. Rev. B17, 1744. 598 Bukshpan, Shmuel, See Abd-Elmiguid, Mohsen M. Burnett, J. L. See Nugent, L. J. Burstein, E. See Lucovsky, G. Callaway, Joseph, 1976, Quantum Theory of the Solid State, Academic Press, New York. 212 Callaway, Joseph See Rath, J. Caldas, M. J., A. Fazzio, and A. Zunger, 1984, J. Appl. Phys. 45, 671. 745 Car, R. See Blochl, Peter E., Sarnthein, Johannes Cardona, M., 1982, in Topics in Applied Physics 50, ed. by M. Cardona and G. Giintherodt, Springer Verlag, Heidelberg, p. 19. 269 Cardona, M., and N. E. Christensen, 1987, Phys. Rev. B35, 6182. 255, 258ff, 744 Cardona, M., and G. Giintherodt, 1982, eds. Topics in Applied Physics 50 , Springer Verlag, Heidelberg 269 Cardona, M. See Anastassakis, E., Brudervoll, T., d'Amour, H., Laude, L. D . , Lew Yan Voon, L. C , Pollak, F. H., Shevchik, N. J., Shields, A. J. Cargill, G. S. IU SeeErbil,A. Carlsson, A. E., 1985, Simplified electrostatic model for band-gap underestimates in the local density approximation, Phys. Rev. B31, 5178.. 207, 208, 209, 342, 343 Carlsson, A. E., 1996, Quantum-mechanical derivation of angular and torsional forces in well-bonded systems, Phys. Rev. B54, 13656. 709, 130 Cava, R. J. See Stavola, M. Celotta, R. J. See Unguris, J. Chadi, D. J., 1977, Spin-orbit splitting in crystalline and compositionally disordered semiconductors, Phys. Rev. B16, 790. 201 Chadi, D. J., 1992, Antisite-Interstitial Complex Model for EL2, in The Proceedings of the 21st International Conference on the Physics of Semiconductors, Beijing, China, 1992, ed. by Ping Jiang and Hou-Zhi Zheng, World Scientific, Singapore, 1513. 312 Chadi, D. J., and K. J. Chang, 1988, Phys. Rev. Letters 60, 2187. 312 Chadi, D. J., and M. L. Cohen, 1973, Electronic structure ofHg].x C dx T e alloys and charge-density calculations using representative k points, Phys. Rev. B7, 692.128, 348 Chadi, D. J., and M. L. Cohen, 1975, Phys. Stat. Solidi(b) 68,405. 190,196 Chadi, D. J., and R. M. Martin, 1976, Calculation of Lattice Dynamical Properties from Electronic Energies: Application to C, Si, and Ge. Solid State Commun. 19, 643. 128 Chadi, D. J., R. M. White and W. A. Harrison, 1975, Theory of the Magnetic Susceptibility ofTetrahedral Semiconductors, Phys. Rev. Letters 35, E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

810 Author Index 1372. See also Sukhatme and Wolff (1975) 158 Chakraborty, B., W. E. Pickett, and P. B. Allen, 1976, Phys Rev. B14, 3227. 481 Chan, C. T. See Tang, M. S. Chang, K. J. See Chadi, D. J. Chappert, C. See Bruno, P. Chelikowsky, J. R., 1981, Phys. Rev. Letters 47, 387. 452 Chelikowsky, James R., and Marvin L. Cohen, 1976, Nonlocal Pseudopotential Calculations for the Electronic Structure of Eleven Diamond and Zinc-Blende Semiconductors, Phys. Rev. B14,556. 152, 190, 194, 197, 203-205, 510 Chelikowsky, James R., and Marvin L. Cohen, 1992, Ab Initio Pseudopotentials and Structural Properties of Semiconductors, in Handbook on Semiconductors, ed. by P. T. Landsberg, Elsevier, Amsterdam, Vol. 1, p. 59. 203 Chelikowsky, James R., and M. A. Schluter, 1977, Phys. Rev. B15,4020. 406, 422ff Chelikowsky, James R., N. Troullier, and Y. Saad, 1994, The finite difference- pseudopotential method: electronic structure calculations without a basis, Phys. Rev. Letters 72, 1240. 203 Chen, A.-B., Arden Sher and W. T. Yost, 1992, Elastic Constants and Related Properties of Semiconductor Compounds and Their Alloys, in Semiconductors and Semimetals, Vol. 37, Academic Press, New York. 304 Chen, C. T. See Wang, C. Z., Xu, C. H. Chen.X. See Wang, Y. Chikazumi, S., 1964, Physics of Magnetism, Wiley, New York, reprinted by Krieger, Malabar, Florida, 1986, p. 73,591. Chikazumi, S. See Kono, Y. Ching, W. Y., Fanqi Gan, and Ming-Zhu Huang, 1995, Band theory of linear and nonlinear susceptibilities of some binary ionic insulators, Phys. Rev. B52, 1596. 382 Ching, W. Y. See Xu, Yong-Nian Christensen, N. E., S. Satpathy, and Z. Pawlowska, 1987, Bonding and ionicity in semiconductors, Phys. Rev. B36, 1032.143 Christensen, N. E. See Brudervoll, T., D., Cardona, M., Lew Yan Voon, L. C. Chu, C. W. See Wu, M. K. Chye, P. W. See Spicer, W. E. Ciraci, S. See Harrison, W. A. Citrin, S. See Brudervoll, T. Chou , Chi-Lung, 1994, private communication. 318 Coehoom, R. See Johnson, M. T. Cohen, M. H., 1962, in Metallic Solid Solutions (J. Friedel and A. Guinier, eds.), Benajmin, New York, p. XI-1.489 Cohen, M. H., and L. M. Falicov, 1961, Phys. Rev. Letters 7, 231. 256 Cohen, M. L., private communication, 733 Cohen, M. L., See Chadi, D. J., Chelikowsky, James R., Corkill, Jennifer L., Froyen, Sverre, Joannopoulos, J. D., Liu, A. M., Rubio, A. Colombo, L. See Molteni, C. Conradson, Steven D., 2000, Plutonium and its Alloys, Los Alamos Science 26, 356. 639 Cook, E. L. See Strehlow, W. H. Cooper, B. R. See Price, D. L. Corkill, Jennifer L., and Marvin L. Cohen, 1993, Structural, bonding, and electronic properties of IIA-TV antifluorite compounds. Phys. Rev. B48, 17138. 389 Corkill, Jennifer L. See Rubio, A. Cowan, R. D., 1967, Phys. Rev. 163,54. 598 CurLR. F. See Kroto, H. W. Cyrot-Lackmann, F., 1970, J. Physique CI, 67. 578 Dabrowski, J., and M. Scheffler, 1988, Phys. Rev. Letters 60,2183. 312 Dabrowski, J., and M. Scheffler, 1989, Phys. Rev. B40, 10391, Materials Science Forum 38-41,51. 312 d'Amour, H., W. Denner, H. Schulz, and M. Cardona, 1982, J. App. Crystallogr. IS, 148. 116 Darby, J., B. See Freeman, A. J., Lam, D. J. Das Sarma, S. See Khor, K. E. Davenport, J. W. See Watson, R. E., Weinert, M. Davidson, S. G., and J. D. Levine, 1970, in Solid State Physics 25, edited by H. Ehrenreich, F. Seitz, and D. Turnbull, Academic, New York, p. 1. 751 de Boer, F. R. See Miedema, A. R. Decarpigny, J. N. See Lannoo, M. de Chatel, P. F. See Miedema, A. R. Del Sole, R., and Raffaello Girlanda, 1993, Phys. Rev. 848,11789. 210 Denner, W. See d'Amour, H. Dessau, D. S. See Shen, Z.-X. de Vries, J. J. See Johnson, M. T. Dick, B. G., 1965, Shell and Exchange Charge Models of Interatomic Interactions in E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Author Index 811 Solids, in Lattice Dynamics, edited by R. F. Wallis, Pergamon Press, Oxford. 132 Dolling, G., 1962, Inelastic Scattering of Neutrons in Solids and Liquids, Vol II, p. 37, International Atomic Energy Agency, Vienna. 124 Dorantes-Davila, J., and G. M. Pastor, 1995, Alternative local approach to nonorthogonal tight-binding theory: Environment dependence of the interaction parameters in an orthogonal basis, Phys. Rev. B51, 16627. 69 Dow, J. D. See Hjalmarson, H. P., Vogl, P. Dresselhaus, G., A. F. Kip, and C. Kittel, 1955, Phys. Rev. 98, 368. 230, 234 Dresselhaus, G., and M. S. Dresselhaus, 1967, Fourier Expansion for the Electronic Energy Bands in Silicon and Germanium, Phys. Rev. 160, 649. 220 Dresselhaus, M. S., See Dresselhaus, G. Drude, P. 1900, Ann. Physik 1, 566.434, 787 Duke, C. B., 1996, Semiconductor Surface Reconstruction: The Structural Chemistry ofTwo-Dimensional Surface Compounds, Chem. Reviews 96, 1237. 715 Duthie, J. C , and D. G. Pettifor, 1977, Phys. Letters 105A, 564. 618 Eastman, L. F. See Kamoto, K. O. Economu, N. A. See PolatoglOu, H. M. Edwards, D. M. and J. Mathon, 1991, J. Magn. and Magn. Mater. 93 , 85. 717, 723 Edwards, D. M., J. Mathon, R. B. Muniz, and M. S. Phan, 1991, Phys. Rev. Letters 67, 493. 717, 718, 723, 724 Egelhoff, W. F., Jr. See Bennett, W. R. Ehrenreich, H. See Phillip, H. R., Watson, R. E. Ellinger, F. H. See Zachariasen, W. H. Elliot, R. J., 1954, Phys. Rev. 96, 266. 201 Elliot, R. O., private communication. 623 Ellis, D. E. See Painter, G. S. Elsaesser, Thomas See Woerner, Michael Enderlein, R., and W. A. Harrison, 1984, Solid- State Shifts of Core-Electron Binding Energies in Tetrahedral Semiconductors for Tight-Binding Theory, Phys. Rev. B30, 1867. 301 Erbil, A., W. Weber, G. S. Cargill III, and R. F. Boehme, 1986, Phys. Rev. B34, 1392. 297 Eriksson, Olle See Ahuja, Rajeev, Lundin, U., S6derlind,P.,Wills,J.M. Esaki, L. See Sai-Halasz, G. A. Ewbank, M. D., S. P. Kowalczyk, E. A. Kraut and W. A. Harrison, 1981, Electronic Structure ofTa^AsSe^, Phys. Rev. B 24, 926. 429 Falicov, L. M. See Koiller, B. Fanqi, Gan See Ching, W. Y. Farnsworth, H. E. See Schlier, R. E. Fast, Lars See Lundin, U. Fazzio, A. See Caldas, M. J. Fearn, M. See Horsfield, A. P. Feenstra, R. M., 1989 (private communication). 750 Fernando, G. W. See Watson, R. E. Fert, A. See Mosca, D. H. Fiolhais, Carlos, John P. Perdew, Sean Q. Armster, James M. MacLaren, and Marta Brajczewska, 1995, Dominant density parameters and local pseudopotentials for simple metals, Phys. Rev. B51, 14001. 445, 534 Fiolhais, Carlos See Perdew, J. P. Fischer, C. F., 1972: Atomic Data, 4, p. 301. 335 Flores, F., and C. Tejedor, 1979, J. Phys. C 12, 731. 741 Flores, F. See Tejedor, C. Franciosi, A., and C. G. Van de Walle, 1996, Heterojunction band offset engineering , Surface Science Reports 25, 1. 744 Franciosi, A. See Nicolini, R. Frauenheim, Th. See Porezag, D. Freeman, A. J., and J. B. Darby, 1974, eds. The Actinides: Electronic Structure and Related Properties, Vol I and II, Academic, New York. 682 Freeman, A. J. See Yu, Jaejun Friedel, J., 1952, Phil. Mag. 43, 153, outlined also in Harrison (1970). 556 Friedel, J., 1962, ed. Metallic Solid Solutions, Benajmin, New York. 489 Friedel, J., 1969, in The Physics of Metals, ed. by J. M. Ziman , Cambridge University Press, New York. 559ff, 590, 630 Friedel, J. See Baris ic , S. Fritsche, L. See Glotzel, D. Fritzsche, H. See Hudgens, S. Froyen, S., 1980, Addendum to universal linear- combination-of-atomic-orbitals parameter for d-state solids, Phys. Rev. B22, 3119. 336, 440, 562 Froyen, Sverre, and Marvin L. Cohen, 1983, Structural properties of 1II-V zinc-blende semiconductors underpressure, Phys. Rev. B28, 3258. 93, 100 Froyen, Sverre, and Walter A. Harrison, 1979, Elementary Prediction of Linear E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

812 Author Index Combination of Atomic Orbitals Matrix Elements, Phys. Rev. B 20, 2420. 24, 194, 195, 544 Froyen, Sverre See Harrison, W. A. Fuchs, K. , 1936, Proc. Roy. Soc A153 , 622. [Corrected values are quoted by Mott and Jones (1936) p. 149.] 703 Fujimori, A. See Mizokawa, T., Tsujioka, T. Fulde,P. SeeHorsch, S. Gao,L. SeeWu,M. K. Gelatt, C. D., Jr., A. R. Williams, and V. L. Moruzzi, 1983, Phys. Rev. B27, 2005. 642 Gelatt, C. D. See Williams, A. R. Gerber, Ch. See Binnig, G. Gerberich, W. W. See Nicolini, R. Gianino, P. D. See Bendow, B. Gillespie, R. J., Molecular Geometry , 1972, Van Nostrand Reinhold, London. 428, 429 Ginsberg. D. M. See Bardeen, J. Girifalco, L. A., 1976, Acta Metall. 24, 523. 524, 525 Girlanda, Raffaello See Del Sole, R. Glotzel, D., and L. Fritsche, 1977, Phys. Status SolidiB79, 85. 603 Gobeli, G. W., and F. G. Allen, 1965, Phys. Rev. 137 A245. 729 Gobeli, G. W. See Lander, J. J. Goedecker, S., and M. Teter, 1995, Tight- binding electronic structure calculations and tight-binding molecular dynamics with localized orbitals, Phys. Rev. B51, 9455. 12 Gold, A. V., 1958, Phil. Trans. Roy. Soc. (London), A251, 85. 468, 470 Gordon, R. G., and Y. S. Kim, 1972, J. Chem. Phys. 56, 3122. 355, 768, 769 Gordon, R. G., and Y. S. Kim, 1976, J. Chem. Phys. 65, 379. 355, 768, 769 Grant, R. W., J. R. Waldrup, and E. A. Kraut, 1979, XPS Measurements of A brupt Ge- GaAs Heterojunction Interfaces, J. Vac. Sci.Technol. 15, 1451. 743 Grant, R. W. See Waldrop, J. R. Griffin, P. B. See Jameson, J. R. Grimvall, G, M. Thiessen, and A. Fernandez Guillermet, 1987, Phys. Rev. B36, 7816 . 642 Grimvall, G. See Guillermet, A. Fernandez, Haglund, J. Grosso, G., and C. Piermarocchi, 1995, Tight- binding model and interaction scaling laws for silicon and germanium, Phys. Rev. B51, 16772. 20 Gschneider, K. A., Jr., 1964, in Solid State Physics 16, edited by F. Seitz and D. Turnbull, Academic, New York, p. 275. 617 Gubanov, V. A. See Zhukov, V. P. Guillermet, A. Fernandez, J. Haglund, and G. Grimvall, 1992, Phys. Rev. B45, 11557. 642 Guillermet, A. Fernandez, J. Haglund, and G. Grimvall,1993, Cohesive properties and electronic structure of 5d-transition-metal carbides and nitrides in the NaCl Structure, Phys. Rev. B48, 11673. 642 Guillermet, A. Fernandez See Grimvall, G., Haglund, J. Gunnarsson, O., and K. Schonhammer, 1983, Phys. Rev. Letters 50, 604. 627 Gunnarsson, O., and K. Schonhammer, 1987, Physica Scripta T19A, 273. 627, 635 Gunnarsson, O. See Svane, A. Giintherodt, G. See Cardona, M. Gutsche, M., See Reisinger, H. Haddon, R. C., L. E. Brus, and K. Raghavachari, 1986, Electronic Structure and Bonding in Icosahedral CQQ, Chem. Phys. Letters 125, 459. 774 Hafner, J., 1987, From Hamiltonians to Phase Diagrams, Solid State Sciences 70, Springer-Verlag, Heidelberg. 438, 453, 488, 513, 52 Iff, 542, 578 Haglund, J., G. Grimvall, T. Jarborg, and A. F. Guillermet, 1991, Phys. Rev. B43, 14400. 642, 648, 667, 667 Haglund, J., A. Fernandez Guillermet, G. Grimvall and M. Korling, 1993, Phys. Rev. B48, 116.642 Haglund, J. See Guillermet, A. Fernandez Haines, J., and J. M. Legdr, 1993, Phys. Rev. B48,13344. 688 Haire, R. G. See Smith, J. L. Halperin, B. I., See Anderson, P. W. Hamann, D. R. See Biswas, R. Hammers, R. J. See Wang, Y. Haneman, D., 1961, Phys. Rev. 121, 1093. 732 Haneman, D., 1968, Phys. Rev. 170, 705. 733 Hanna, C. B. See Jones, Barbara Harbur, D. R. See Hecker, S. S. Harrison, W. A., 1956a, Mobility in Zinc Blende and Indium Antimonide, Phys. Rev. 101, 903. 279 Harrison, W. A., 1956b, Scattering of electrons by lattice vibrations in nonpolar crystals, Phys. Rev. 104, 1281. 270, 280, 283 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Author Index 813 Harrison, 1960, Electronic Structure of Polyvalent Metals, Phys. Rev. 118, 1190. 470 Harrison, W. A., 1961, Tunneling from an Independent-Particle Point of View, Phys. Rev. 123, 85. 739 Harrison, W. A., 1963, Electronic Structure and the Properties of Metals. I Formulation, Phys. Rev. 129, 2503; II.Application to Zinc, Phys. Rev. 129, 2512. 435, 445, 484, 507 Harrison, W. A., 1964, Theory of Sodium, Magnesium and Aluminum, Phys. Rev. 136, A1107. 484,488 Harrison, W. A., 1966, Pseudopotentials in the Theory of Metals, W. A. Benjamin, Inc., New York. 39, 435, 445, 450, 484ff, 533, 586 Harrison, W. A., 1969, Transition-Metal Pseudopotentials, Phys. Rev. 181 1036. 531, 539ff Harrison, W. A., 1970, Solid State Theory, McGraw-Hill, New York; reprinted by Dover, New York (1979). 123, 210, 226, 232, 235, 237, 628, 629, 630, 790 Harrison, W. A., 1973a, Multi-ion Interactions and the Structure of Simple Metals, Phys. Rev. B7, 2408. 584, 585, 586 Harrison, W. A., 1973b, The Orbital Correction Method, Phys. Rev. A7,1976. 764 Harrison, W. A., 1976a, Pseudopotential Theory of Covalent Bonding, Phys. Rev. B14, 702. 509 Harrison, W. A., 1976b, Surface Reconstruction in Semiconductors, Surface Science 55, 1. 732ff Harrison, W. A., 1977: Elementary Theory of Heterojunctions, J. Vac. Sci. Technol., 14, 1016. 743 Harrison, W. A., 1979, Theory of Polar Semiconductor Surfaces, J. Vac. Sci. Technol. 16, 1492. 716ff, 736 Harrison, W. A., 1980, Electronic Structure and the Properties of Solids, W. H. Freeman, San Francisco, 1980; reprinted by Dover, New York (1989). At many places. Harrison, W. A., 1981a, Total energies in tight- binding theory, Phys. Rev. B23,5230. 325, 349, 355ff, 362 Harrison, W. A., 1981b, New tight-binding parameters for covalent solids obtained using Louie peripheral states, Phys. Rev. B24, 5835. 64, 190-196 Harrison, W. A., 1983a, The bonding properties of semiconductors, Microscience, Issue No. 3, pp. 35-76. 64, 115 Harrison, W. A., 1983b, The dielectric properties of semiconductors, Microscience, Issue No. 3. pp. 119-176. 64,396 Harrison, W. A., 1983c, Theory of the Two- Center Bond, Phys. Rev. B27, 5392. 359 Harrison, W. A., 1983d, Electronic structure of f-shell metals, Phys. Rev. B 28, 550. 531, 583, 593ff, 602ff, 610, 612, 617, 618, 622, 623 Harrison, W. A., 1983f, The Bonding Properties of Mercury-Cadmium Telluride, J. Vac. Sci. Technol. A3,1672. 60 Harrison, W. A., 1984, Localization in f-shell metals, Phys. Rev. B29, 2917. 594ff, 622 Harrison, W. A., 1985a, Coulomb interactions in semiconductors and insulators, Phys. Rev. B31, 2121. 9, 10, 69, 83, 84, 207, 208, 325 Harrison, W. A., 1985b, Theory of band line- ups, J. Vac. Sci. and Technol. B3, 1231. 744 Harrison, W. A., 1986, Overlap Interaction and bonding in ionic solids, Phys. Rev. B34, 2787. 353ff, 361, 362, 365 Harrison, W. A., 1987a, Elementary theory of the properties of the cuprates , in Novel Superconductivity, edited by Stuart A. Wolf and Vladimir Z. Kresin, Plenum Press, New York, p. 507. 704ff Harrison, W. A., 1987b, Accommodation of two seemingly antithetical views, a novel theoretical tool. Comments in Condensed Matter Physics 13, 207. 556 Harrison, W. A., 1988, Superconductivity on an YBa2 C u3 0 j lattice, Phys. Rev. B38, 270. The form of the pairing was corrected in an erratum: Phys. Rev. B44, 7768 (1991). 712 Harrison, W. A., 1990, Interatomic interactions in covalent and ionic solids, Phys. Rev. B41, 6008. 94, 101ff, 325 Harrison, W. A., 1994, Tight-Binding Methods in Surface Science: The First Thirty Years, Surf. Sci. 299/300, 298-310. 714ff Harrison, W. A., 1996, Screening and energy loss by hot carriers in semiconductors, Phys. Rev. B53, 12869. 288ff Harrison, W. A., 1997, Extracting Information from a Super-Cell Calculation, in the Materials Research Society Symposium Series 469, edited by S. Coffa, C. Rafferty, T. de la Rubia, and P. Stolk, Paper E2.3. 320 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

814 Author Index Harrison, W. A., 1998, Diffusion and carrier recombination by interstitials in silicon, Phys. Rev. B57,9727. 321ff Harrison, W. A., 2001, Theory of the electronic structure of the alloys of the actinides, Phys. Rev. B64,235112, 636-638. Harrison, W. A., 2002, p- d- andf-Bonds in Elemental Solids, Phil. Mag. B82, 1755. 101, 624ff Harrison,W. A., 2003a, Corrections to an exact solution of a two-electron problem for correlation inf-shell metals, Phys. Rev. B68, in press. 601, 627ff Harrison, W. A., 2003b, Correlations and magnetism in transition metals through the calculation of total energies and electronic densities of states Phys. Rev. B68 , in press. 554, 590, 630, 631 Harrison, W. A., 2003c, Tight-binding theory of surface states in metals, Physica Scripta 67, 253. 751 Harrison, W. A., and S. Ciraci, 1974, Bond- orbital model II, Phys. Rev. B10, 1516. 728 Harrison.W. A., and Sverre Froyen, 1980, Universal LCAO Parameters for d-State Solids, Phys. Rev. B21, 3214. 531, 537, 538, 539, 542ff Harrison , W. A., and John E. Klepeis, 1988, Dielectric screening in semiconductors, Phys. Rev. B37, 864 . 82 Harrison, W. A., and A. Kozlov, 1992, Matching Conditions in Effective-Mass Theory in The Proceedings of the 21st International Conference on the Physics of Semiconductors, Beijing, China, 1992, ed. by Ping Jiang and Hou-Zhi Zheng, World Scientific, Singapore, 341. 777, 739 Harrison, W. A., and E. A . Kraut, 1988, Energies of substitution and solution in semiconductors, Phys. Rev. B37, 8244 . 297ff, 301 Harrison, W. A., and Galen K. Straub, 1987, Electronic structure and bonding in d- andf-metal AB compounds, Phys. Rev. B35, 2695. 641ff Harrison, W. A., and Galen K. Straub, 1998, The role ofd-states in semiconductors, in the Proceedings of the 24th International Conference on the Physics of Semiconductors, Jerusalem, 1998, World Scientific, Singapore. 637 Harrison, W. A., and J. Tersoff, 1986, Tight- binding theory of heterojunction band line- ups and interface dipoles, J. Vac. Sci. and Technol. B4, 1068. 741 Harrison, W. A., and M. B. Webb, 1960, eds., The Fermi Surface, John Wiley, New York. Proceedings of an International Conference at Cooperstown, New York, August 22-24, 1960. 434 Harrison, W. A., and J. M. Wills, 1982, Interionic Interactions in Simple Metals, Phys. Rev. B25, 5007. 457, 461, 490, 492, 496ff Harrison, W. A., and J. M. Wills, 1996, Interstitials, their energetics and recombination, Proceedings of the 23rd International Conference on the Physics of Semiconductors, Berlin, July 22-26, 1996. ed. by M. Scheffler and R. Zimmermann, World Scientific, Singapore, p. 2597. 319ff Harrison, W. A. See Bechstedt, F., Chadi., D. J., Enderlein, R., Ewbank, M. D., Froyen, Sverre, Jameson, J. R., Kitamura, M., Klepeis, John E., Kozlov, Alexander V., Kraut, E., Lew Yan Voon, L.C., Osgood, R.(III), Pantelides, S. T., Ren, S.-Y., Sai- Halasz, G. A., Shih, C. K., Straub, G. K., Tersoff, J., van Schilfgaarde, M., Waldrop, J. R., Wills, J. M. Hashimoto, Y. See Saito, T. Heath, J. R. See Kroto, H. W. Hecht, T. See Reisinger, H., Hecker, S. S., 2000, Plutonium and its Alloys, Los Alamos Science 26, 290. 625, 636 Hecker, S. S., D. R. Harbur, and T. G. Zocco, 2003, Progress in Materials Science (T. B. Massalski Festschrift Volume), in press. Also, Los Alamos Report Number (LA- UR- 02-1976). 630 Hedin, L., 1965, Phys. Rev. 139, A796. 210, 451 Hedin, L., and S. Lundqvist, 1969, in Solid State Physic s 23, ed. by F. Seitz, D. Turnbull, and H. Ehrenreich, Academic, New York, p. 1. 210, 451 Heine, V, 1965, Phys. Rev. A138, 1689. 744 Heine, V., and Igor Abarenkov, 1964, Phil. Mag. 9,451.460 Heine, V., and R. O. Jones, 1969, J. Phys. C2, 719. 508 Heine, V., and D. Weaire, 1970, Pseudopotential Theory of Cohesion and Structure, in Solid State Physics 24, ed. by F. Seitz, D. Turnbull, and H. Ehrenreich, Academic, New York, 247. 488 Heine, V. See Animalu, A. O. E. Heinrich, H. See Langer, J. M. E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Author Index 815 Herbst, J. F., R. E. Watson, and I. Lindgren, 1976, Phys. Rev. B14, 3265. 605, 609 Herman, F., and S. Skillman, 1963, Atomic Structure Calculations, Prentice-Hall, Englewood Cliffs, N. J. 676 Hirabayashi, M. See Ihara, H. Hjalmarson, H. P., P. Vogl, D. J. Wolford, and J. D. Dow, 1980, Theory of Substitutional Deep Traps in Covalent Semiconductors, Phys. Rev. Letters 44, 810. 308ff Hjalmarson, H. P. See Vogl, P. Ho, K. M. See Tang, M. S., Wang, C. Z., Xu, C. H. Hodges, L. See Watson, R. E. Hoffmann, Roald, 1963, An Extended Hiickel Theory. I. Hydrocarbons, J. Chem. Phys., 39, 1397. 13,14, 66, 81, 262, 755 Hoffmann, Roald See Woodward, R. B. Hohenberg, P., and W. Kohn, 1964, Phys. Rev. 136, B864. 354 Hor,P.H. SeeWu,M. K. Horsch, P. See Horsch, S. Horsch, S., P. Horsch, and P. Fulde, 1984, Phys. Rev. B29, 1870. 83 Horsfield, A. P., A. M. Bratkovsky, M. Fearn, D. G. Pettifor, and M. Aoki, 1996, Bond-order potentials: Theory and implementation, Phys. Rev. B53, 12694. 104 Huang, C. Y. See Smith, J. L. Huang, K. See Born, M. Huang, Ming-Zhu See Ching, W. Y. Huang, Z.J. SeeWu,M. K. Hudgens, S., Marc Kastner, and H. Fritzsche, 1974, Diamagnetic Susceptibility of Tetrahedral Semiconductors, Phys. Rev. Letters, 33, 1552. 160 Hume-Rothery, W., 1931, The Metallic State , Oxford University Press, Oxford, p. 328. 521, 522, 524 Huntington, H. B., 1964, in Solid State Physics, ed. by F. Seitz and D. Turnbull, Academic, New York. 498 Hybertsen, M. S., and S. G. Louie, 1985a, First- principles theory of quasiparticles: calculation of band gaps in semiconductors and insulators, Phys. Rev. Letters 55, 1418. 207, 209 Hybertsen, M. S., and S. G. Louie, 1985b, Electron correlation and the band gap in ionic crystals, Phys. Rev. B32, 7005. 207, 210 Ihara, H., M. Hirabayashi, and H. Nakagawa, 1976, Phys Rev. B14, 1707. 642 Ikoma, T. See Saito, T. Isenberg, C. R. See Trumbore, G. A. Jahn, H. A., and E. Teller, 1937, Proc. Roy. Soc. A, 161,220. 314 Jakischik, S. See Reisinger, H. Jameson, John R., 2003, Ph.D. Thesis, Stanford University. 788, 790ff. Jameson, J. R., W. A. Harrison, and P. B. Griffin, 2003, to be published. 800 Janak, J. F. See Morruzi, V. L. Jarborg, T. See Haglund, J. Jenkin, J. G. See Poole, R. T. Jepsen, O., O. K. Andersen, and A. R. Mackintosh, 1975, Phys. Rev. B12, 3084. 555 Jepsen, O., See Andersen, O. K. Joannopoulos, J. D., M. A. Schlilter, and M. L. Cohen, 1974, in the Proceedings of the Twelfth International Conference on the Physics of Semiconductors (Stuttgart), M. H. Pilkun, ed., Teubner, Stuttgart, p. 1304. 754 Joannopoulos, J. D. See Bar-Yam, Y. Johansson, Borje, 1975, Phys. Rev. B l l , 2740. 607, 608 Johansson, Borje. See Ahuja, Rajeev, Lundin, U., Skriver, H. L., Soderlind, P. Johnson, M. T., R. Coehoorn, J. J. de Vries, N. W. E. McGee, J. van de Stegge, and P. J. H. Bloemen, 1992, Phys. Rev. Letters 69, 969. 723 Johnson, Q. C , and D. H. Templeton, 1961, J. Chem. Phys. 34, 2004. 331 Jones, Barbara, and C. B. Hanna, 1993, Contribution of quantum-well states to the RKKY coupling in magnetic multilayers, Phys. Rev. Letters 71, 4253. 723 Jones, H. SeeMott,N. F. Jones, R. O., See Heine, V. Kaldis.E. See Batlogg, B. Kamoto, K. O., C. E. C. Wood, and L. F. Eastman, 1981, Schottky-Barrier Heights of Molecular Beam Epitaxial Metal- AlGaAs Structures, Appl. Phys. Letters 38, 636. 216 Kane, E. O., 1956, J. Phys. Chem. Solids 1, 249. 240 Kane, E. O. See Braunstein, R. Karazhanov , S. See Lew Yan Voon, L.C. Karlsson, C. J. See Northrup, J. E. Kaschner, R. See Porezag, D. Kastner, Marc See Hudgens, S. Keating, P. M., 1966, Phys. Rev. 145, 637. 131 Kelly, A. See Birchall, J. D. Kennard, E. H. See Richtmyer, F. K. E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

816 Author Index Khor, K. E., and S. Das Sarma, 1988, Phys Rev. B38, 3318. 131 Kim, Kwiseon, Walter R. L. Lambrecht, and Benjamin Segall, 1996, Elastic constants and related properties of tetrahedrally bonded BN, AIN, GaN, andlnN, Phys. Rev. B53, 16310. 117 Kim, Y. S. See Gordon, R. G. Kitamura, M., and W. A. Harrison, Phys. Rev. B44.7941. 133 Kitamura, M., S. Muramatsu, and W. A. Harrison, 1992, Phys. Rev. B46, 1351. 113 Kittel, C, 1963, Quantum Theory of Solids, Wiley, New York, 360ff. 613 Kittel, C , 1966, Introduction to Solid State Physics, 3rd ed., Wiley, New York. 371 Kittel, C , 1976, Introduction to Solid State Physics, 5th ed., Wiley, New York. 21, 165, 336, 396, 397, 442, 443, 495, 571, 575, 585, 615, 619, 623, 762, 765, 769 Kittel, C. See Ruderman, M. A. Klein, B. M. See Papaconstantopoulos, D. A. Kleinman, D. A., and W. G. Spitzer, 1962, Phys. Rev. 125, 16. 417, 420 Kleinman, L,, 1962, Deformation Potentials in Silicon. I. Uniaxial Strain, Phys. Rev. 128, 2614. 115, 168 Kleinman, L. See Phillips, J. C. Klepeis, John E., and Walter A. Harrison, 1988, Electronic structure of small coverages of column III metals on silicon [100], J. Vac. Sci. and Technol. B6 , 1315. 750 Klepeis, John E., and Walter A. Harrison, 1989, Charge state-dependent atomic geometries for isolated metal adatoms on CaAs (110), Phys. Rev. B40, 5810. 750 Klepeis, John E. See Harrison, W. A. Klimeck , Gerhard See Boykin, Timothy B. Klose, W. See Andersen, O. K. Knickelbein, M.B., 2002, Chem. Phys. Letters, 353,221.59/ Kohler, Th. See Porezag, D. Kohn, W., 1959, Phys. Rev. Letters 2, 393. 487 Kohn, W., and L. Sham, 1965, Phys. Rev. 140, Al 133. 354 Kohn, W. See Hohenberg, P. Koiller, B., and L. M. Falicov, 1974, J. Phys. C7, 299. 648, 649 Kollar, J., L. Vitos, and H. L. Skriver , 1997, Anomalous atomic volume of alpha -Pu , Phys. Rev. B55, 1535. 622 Kondo, J., 1966, J. Appl. Phys. 37, 1177. Discussed also in Harrison (1970) 490ff. 634 Kono, Y., and S. Chikazumi, 1958, Kobayashi RikenHokoku9, 1.597 Koopmans, T., 1933, Physica 1, 104. 327 Korling, M. See Haglund, J. Koster, G. F. See Slater, J. C. Kouvel, J. S., and R. H. Wilson, 1961, J. App. Phys. 32,435,597. Kowalczyk, S. P. See Ewbank, M. D., Ley, L. Kozlov, Alexander V., and W. A. Harrison, 1993, Nature of electronic states in slabs , Phys. Rev. B48, R12334. 717,740 Kozlov, Alexander V. See Harrison, W. A. Kraut, E. A., and W. A. Harrison, 1984, Heats of solution and substitution in semiconductors, J. Vac. Sci. Technol. B2, 409. 82,301 Kraut, E. A., and W. A. Harrison, 1985, Lattice distortions and energies of atomic substitution , J. Vac. Sci. Technol. B3, 1267. 301 Kraut, E. A. See Ewbank, M. D., Harrison, W. A„ Waldrop, J. R. Kress, Joel D., and Arthur F. Voter, 1995, Low- order moment expansions to tight binding for interatomic potentials: Successes and failures. Phys. Rev. B52, 8766. 138 Kress, W. SeeBilz.H. Kroto, H. W., J. R. Heath, S. C. O'Brian, R. F. Curl, and R. E. Smalley, 1985, Nature 318, 162. 773 Kubler, J. See Williams, A. R. Labb6, J. See Baris ic , S. LaFemina, J. P., 1992, Surf. Sci. Rep. 16, 137. 732, 734 Lake, Roger See Boykin, Timothy B. Laks, D. B. See Blachl, Peter E. Lam, D. J., J. B. Darby, Jr., M. B. Nevitt, 1974, in The Actinides: Electronic Structure and Related Properties, Vol II, ed. by A. J. Freeman and J. B. Darby , Academic, New York, p. 119. 686 Lambrecht, Walter R. L. See Kim, Kwiseon Landau, L., 1957, Soviet Physics JETP 3, 920. 434 Lander, J. J., G. W. Gobeli and J. Morrison, 1963, J. Appl. Phys. 34, 2298. 732 Lander, J. J., and J. Morrison, 1962, J. App. Phys. 33, 2089. 733 Lander, J. J., and J. Morrison, 1963, J. Appl. Phys. 34, 1403. 737 Lang, N. D., and A. R. Williams, 1976, Phys. Rev. Letters, 37, 212. 749 Lang, N. D. See Williams, A. R. Langer, D. W. See Shevchik, N. J. E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Author Index 817 Langer, J. M., and H. Heinrich, 1985, Phys. Rev. Letters 55, 1414 . 745 Langreth, D. C. See Ashcroft, N. W. Lannoo, M. and J. N. Decarpigny, 1974, J. Phys. Paris, 35C, 3. 94 Laude, L. D., F. H. Pollak, and M. Cardona, 1971, Phys Rev. B3, 2623. 260, 265, 266 Lawaetz, P., 1971, Valence-Band Parameters in Cubic Semiconductors, Phys. Rev. B4, 3460. 216,230 Leckey, R. C. G. See Poole, R. T. Leger, J. M. See Haines, J. Lekner, J., See Ashcroft, N. W. Lennard-Jones, J. E., 1924, Proc. Roy Soc. 106, 441, 463, 709. 495, 767 Lennard-Jones,, J. E., 1925, Proc. Roy. Soc. A, 109, 584. 495, 767 Leonhard, M. See Reisinger, H. Levine, J. D. See Davidson, S. G. Levy, M. See Perdew, J. P. Lew Yan Voon, L.C., S. Karazhanov, and W. A. Harrison, 2002, Phys. Rev. B 66, 235211.226,227. Lew Yan Voon, L. C , and L. R. Ram-Mohan, 1993, Tight-binding representation of the optical matrix elements: Theory and applications, Phys. Rev. B47, 15500. 220 Lew Yan Voon, L. C , M. Willatzen, M. Cardona, and N. E. Christensen, 1996, Terms linear in k in the band structure of wurtzite-type semiconductors, Phys. Rev. B53, 10703. 227, 244 Lewis, Laurent J. See Seong, Hyangsuk Ley, L., R. A. Pollak, F. F. McFeely, S. P. Kowalczyk, and D. A. Shirley, 1974, Total valence-band densities of states oflll-V and II-VI compounds from x-ray photoemission spectroscopy , Phys. Rev. B9, 600. 675 Liberman, D., 1971, Phys. Rev. B3, 2081. 83 Liesegang, J. See Poole, R. T. Lindau, I. See Spicer, W. E. Lindgren, I., 1971, Int. J. Quant. Chem. 5, 411. 598 Lindgren, I. See Herbst, J. F. Little, W. A., 1964, Phys. Rev. 134, A1416. 712 Liu, A. M., R. M. Wentzcovitch, and M. L. Cohen, 1988, Phys. Rev. B38, 9483, and Solid State Commun. 67, 907. 642 Liu, Yi, and Roland E. Allen, 1995, Electronic structure of the semimetals Bi and Sb, Phys. Rev. B52, 1566. 771 Loloee, R. See Mosca, D. H. Lomer, W. M., 1962, Proc. Phys. Soc. 90, 202. 552 Longuet-Higgens, H. C , and M. de V. Roberts, 1955, Proc. Roy. Soc. (London), A230, 110.759 Louie, S. G., 1980, New Localized Orbital Method f or Calculating the Electronic Structure of Molecules and Solids: Covalent Semiconductors , Phys. Rev. B22, 1933. 191 Louie, S. G., See Hybertsen, Mark S., Rubio, A. Lucovsky, G., R. M. Martin, and E. Burstein, 1971, Localized Effective Charges in Diatomic Crystals , Phys. Rev. B4, 1367. 163, 391 Ludwig, S., P. Nalbach, D. Rosenberg, and D. D. Osheroff, 2003, Dynamics of the destruction and rebuilding of a dipole gap in glasses, Phys. Rev. Letters 90, 105501. 799 Lundin, U., Lars Fast, Lars Nordstrom, Borje Johansson, J. M. Wills, and Olle Eriksson, 1998, Transition-metal dioxides with a bulk modulus comparable to diamond, Phys. Rev. B57, 4979. 688ff Mackintosh, A. R., and O. K. Andersen , 1980, in Electrons at the Fermi Surface, ed. by M. Springford, Cambridge University Press, Cambridge. 83, 565 Mackintosh, A. R. See Jepsen, O. MacLaren, James F. See Fiolhais, Carlos Madelung, E., 1909, Gfltt. Nach. 100. 329 Madelung, E., 1918, Z. Physik 19, 524. 716 Mahan, G. D. See Bryant, G. W. Majewsky, J. A., and P. Vogl, 1987, Phys. Rev. B35, 9666. 372 Manca, P. See Bailley, F. Mann, J. B., 1967, Atomic Structure Calculations, 1: Hartree-Fock Energy Results for Elements Hydrogen to Lawrencium.. Distributed by Clearinghouse for Technical Information, Springfield, Virginia 22151. 9,558,561,572, 604, 614, 618, 637, 647, 672ff, 681, 683 Martin, Richard M., 1970, Elastic Properties of ZnS Structure Semiconductors, Phys. Rev. B1.4005. 170 Martin, Richard M. See Chadi, D. J., Lucovsky, G., Nielsen, O. H., Van de Walle, C. G. Marzari, Nicola, and David Vanderbilt, 1997, Maximally localized generalized Wannier functions for composite energy bands, Phys. Rev. B56, 12847. 213. E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

818 Author Index Mathews, Jon, and Robert L. Walker, 1964, Mathematical Methods of Physics , Benjamin, New York. 540, 541 Mathon, J. See Edwards, D. M. Mattheiss, L. F., 1972, Phys. Rev. B6,4718. 646, 693 - 699 Mattheiss, L. F., 1975, Phys. Rev. B12, 2161. 592 Mattheiss, L. F., 1980, private communication. 193 Mattheiss, L. F., 1987, Phys. Rev. Letters 58, 1028. 704 McFeely, F. F. See Ley, L. McGee, N. W. E. See Johnson, M. T. McMahan, A. K., 1984, Phys. Rev. B29, 5982. 576 McMillan, W. L., 1968, Phys. Rev. 167, 331. 481 Medvedeva, N. I. See Zhukov, V. P. Meijer, H. J. G., and D. Polder, 1953, Physica 19,255. 279 Meng,R.L. SeeWu.M. K. Menon, M., and K. R. Subbaswamy, 1994, B50, 11577. 16, 755 Menon, M., and K. R. Subbaswamy, 1997, Nonorthogonal tight-binding molecular- dynamics scheme for silicon with improved transferability, Phys. Rev. B55,9231. 755 Menon, M. See Andriotis, A. N. Mercer, James, 1996, Phys. Rev. B54,4650. 203 Meserve, R., 1975, Ph. D. Thesis, Stanford University. 782 Messmer, R. P. See Watkins, G. D. Methfessel, M., See Paxton, A. T. Mezincescu, G. A. See Balian, R. Miedema, A. R., P. F. de Chatel, and F. R. de Boer, 1980, Physica 100B, 1. 514, 578 Miglio, L. See Molteni, C. Mikkelsen, J. C., and J. B. Boyce, 1983, Phys. Rev. B28, 7130. 298,299 Mitra, S. S. SeeBendow.B. Mizokawa, T., and A. Fujimori, 1996, Phys. Rev. BS3,R4201. 648 Mizokawa, T. See Tsujioka, T. Molteni, C , L. Colombo, and L. Miglio, 1953, Europhys. Letters 24,659. 316 Monnier, R., J. Rhyner, and T. M. Rice, 1985, Phys. Rev. B31, 5554. 335 Moore, C. E., 1949, Atomic Energy Levels, vol. 1, National Bureau of Standards, Washington. 588, 589, 762, 763 Moore, C. E., 1952, Atomic Energy Levels, vol. 2, National Bureau of Standards, Washington. 588, 589, 762, 763 Moriarty, J. A., 1970, Phys. Rev. Bl, 1363. 540 Moriarty, J.A., 1975, J. Phys. F 5, 873. 531, 544 Moriarty, J. A., 1982, Phys. Rev. B26,1754. 561 Moriarty, J. A., 1988, Phys. Rev. B38, 3199. 586 Moriarty, J. A., 1990, Phys. Rev. B42,1609. 586 Moriarty, J. A., 1994, Phys. Rev. B49,12431. 586 Moriarty, John A., 1995, First principles equations of state for Al, Cu, Mo, and Pb to ultrahigh pressures, in High Pressure Research 13, 343.489 Moriarty, John A., and J. D. Althoff, 1995, First-principles temperature-pressure phase diagram of magnesium, Phys. Rev. B51,5609.489 Moriarty, J.A., J. F. Belak, R. E. Rudd, P. Soderlind, F. H. Streitz, and L. H. Yang, 2002, Quantum-based atomistic simulation of materials properties in transition metals, Journal of Physics: Condensed Matter, 14 2825. 586 Moriarty, John A. See Xu, Wei Morrison, J. See Lander, J. J. Morrison, J. A., See Antoniou, A. A. Morruzi, V. L., J. F. Janak, and A. R. Williams, 1978, Calculated Electronic Properties of Metals, Pergamon, New York. 548, 565, 631 Morruzi, V. L. See Gelatt, C. D., Jr., Williams, A.R. Mosca, D. H., F. Petroff, A. Fert, P. A. Schroeder, W. P. Pratt, Jr., and R. Loloee, 1991, J. Magn. Magn. Mater. 94, LI. 723 Mott, N. F., 1974, Metal-Insulator Transitions, Taylor and Francis, London. 648, 671 Mott, N. F., and H. Jones, 1936, Theory of the Properties of Metals and Alloys, Clarendon Press, Oxford, reprinted by Dover, New York, (1958). 508 Mula, Guido See Nicolini, R. Muller, D. A., and J. Silcox, 1995, Phil. Mag. A71, 1375. 578 Muller, D. A., D. J. Singh, and J. Silcox, 1998, Connections between Electron Energy Loss Spectra, the Local Electronic Structure and the Physical Properties of a Material: A study of Nickel Aluminum Alloys, Phys. Rev. B57, 8181. 578 Muller, K. A. See Bednorz, J. G. Muniz, R. B. See Edwards, D. M. Muramatsu, S. See Kitamura, M. E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Author Index 819 Nakagawa, H. See Ihara, H. Nalbach, P., See Ludwig, S., Rosenberg, D. Nevitt, M. B. See Lam, D. J. Newman, N. See van Schilfgaarde, M. Neyer, H. R. See Segmuller, A. Nicolini, R., L. Vanzetti, Guido Mula, G. Bratina, L. Sorba, A. Franciosi, M. Peressi, S. Baroni, R. Resta, A. Baldereschi, J. E. Angelo, and W. W. Gerberich, 1994, Local interface composition and band discontinuities in heterovalent heterostructures, Phys. Rev. Letters 72, 294. 744 Nielsen, O. H., and R. M. Martin, 1983, First- Principles Calculation of Stress, Phys. Rev. 850,697. 117 Nikulin, V. K., 1971, Zh. Tekh. Fiz. 41,41 [Sov. Phys. - Tech. Phys. 14, 28 (1971)]. 355 Nilsson, G. See Stedman, R. Nogami, J., A. A. Baski, and C. F. Quate, 1991, Phys. Rev. B44, 1415. 749 Nohara, M. See Tsujioka, T. Nohl, H., See Andersen, O. K. Nordstrom, Lars See Lundin, U. Northrup, J. E., M. C. Schabel, C. J. Karlsson, and R. I. G. Uhrberg, 1991, Phys. Rev. B44, 13799. 749 Nosieres, P., and D. Pines, 1958, Phys. Rev. I l l , 442. 669 Notzel, R. See Shields, A. J. Nugent, L. J., 1970, J. Inorg. Nucl. Chem. 32, 3485. 605 Nugent, L. J., R. D. Baybarz, J. L. Burnett, and J. L. Ryan, 1971, J. Inorg. Nucl. Chem. 33, 2503. 609 O'Brian, S. C. See Kroto, H. W. Okamoto, J. See Tsujioka, T. Oliver, G. L. See Zunger, A. Osgood, R.(III) and W. A. Harrison, 1991, Long- range forces and the moments method, Phys. Rev. B43, 14255. 104, 132 Osheroff, D. D., See Ludwig, S., Rosenberg, D., Salvino, D. J. Oshiyama, A. See Yu, B. Painter, G. S., and D. E. Ellis, 1970, Phys. Rev. Bl, 4747. 771 Pandey, K. C , 1981, New n-Bonded Chain Model for Si (111) - (2x1) Surface, Phys. Rev. Letters 47, 1913. 733 Pandey, K. C , and J. C. Phillips, 1974, Phys. Rev. Letters 32, 1433. 733 Pantelides, S. T., 1975a, Universal valence bands for rock-salt-type compounds and their connection with those of tetrahedral crystals, Phys. Rev. B l l , 2391. 348 Pantelides, S. T., 1975b, Phys. Rev. Bll, 5082. 762 Pantelides, S. T., and W. A. Harrison, 1975, The Structure of the Valence Bands of the Zincblende-Type Semiconductors, Phys. Rev. Bll, 3006 . 33, 70, 74 Pantelides, S. T., and W. A. Harrison, 1976, Electronic Structures and Properties of 4:2 Coordinated Materials, Phys. Rev. B13, 2667. 400ff, 420ff, 425 Pantelides, S. T. See Blochl, Peter E. Papaconstantopoulos, D. A., 1986, Handbook of the Band Structure of Elemental Solids, Plenum, New York. 203, 548 Papaconstantopoulos, D. A., W. E. Pickett, B. M. Klein, and L. L. Boyer, 1985, Phys. Rev. B31, 752. 642, 651, 653, 655 Parkin, S. S. P., R. Bhadra, and K. P. Roche, 1991, Phys. Rev. Letters 66, 2152. 723 Pasquarello, Alfredo See Sarnthein, Johannes Pastor, G. M. See Dorantes-Davila, J. Pattyn, Hugo. See Abd-Elmiguid, Mohsen M. Paul, W., and D. M. Warschauer, 1963, Solids Under Pressure, McGraw-Hill, New York. 259, 260 Pauling, Linus, 1960, The Nature of the Chemical Bond, Cornell University Press, Ithaca, New York. 70, 82, 142, 143, 348, 359, 782, 783 Pawlowska, Z. See Christensen, N. E. Paxton, A. T., M. Methfessel, and H. M. Polatoglou, 1990, Phys. Rev. B41, 8127. 548 Pearson, W. B., 1958, A Handbook of Lattice Spacings and Structures of Metals and Alloys, Pergamon, New York. 500, 576 Peierls, Rudolph, 1979, Surprises in Theoretical Physics, Princeton University Press, Princeton. 708 Percus, J. K., 1962, Phys. Rev. Letters, 8,462. 506 Percus, J. K., and G. J. Yevick, 1958, Phys. Rev. 110, 1. 506, 507 Perdew, J. P., 1979, Chem. Phys. Letters 64, 127. 598 Perdew, J. P, and M. Levy, 1983, Phys. Rev. Letters 51, 1884. 207 Perdew, J. P., H. Q. Tran, and E. D. Smith, 1990, Phys. Rev. B42, 11627. 561 Perdew, J. P., and A. Zunger, 1981, Phys. Rev. B23, 5048. 598 Perdew, J. P. See Fiolhais, Carlos, Zunger, A. E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

820 Author Index Peressi, M. See Nicolini, R. Petroff, F. See Mosca, D. H. Pettifor, D. G., 1969, J. Phys. C 2, 1051. 557 Pettifor, D. G., 1970, J. Phys. C 3, 367. 577, 578 Pettifor, D. G., 1972, Metallurgical Chemistry, ed. by O. Kubaschewski, HMSO, London, p. 191.577 Pettifor, D. G., 1976, Commun. Phys. 1. 141. 69,83 Pettifor, D. G., 1977, J. Phys. F 7, 613. 561, 565 Pettifor, D. G., 1978, J. Phys. F 8, 219. 565 Pettifor, D. G., 1979, Theory of Heats of Formation of Transition-Metal Alloys, Phys. Rev. Letters 42, 846. 46, 579, 636 Pettifor, D. G., 1987, A Quantum-Mechanical Critique of the Miedema Rules for Alloy Formation, Solid State Physics, 40, 43. 514 Pettifor, D. G., 1995, Bonding and Structure of Molecules and Solids, Clarendon Press, Oxford. 46, 579ff Pettifor, D. G., and R. Podloucky, 1984, Microscopic Theory of the Structural Stability of pd-Bonded AB Compounds, Phys. Rev. Letters 53, 1080. 665 Pettifor, D. G. See Duthie, J. C , Horsfield, A. P. Phan, M. S. See Edwards, D. M. Phillip, H. R., and H. Ehrenreich, 1963, Phys. Rev. 129, 1550. 222 Phillips, J. C , 1973, Bands and Bonds in Semiconductors, Academic, New York, reviewed by W. A. Harrison, Physics Today, Jan. 1974, p. 67. 82, 142, 143, 200, 201 Phillips, J. C , and L. Kleinman, 1959, Phys. Rev. 116, 287. 444, 445 Phillips, J. C. See Pandey, K. C. Phillips, W. A., 1972, J. Low Temp. Phys. 7, 351. 790 Pickett, W. E. See Chakraborty, B„ Papaconstantopoulos, D. A. Pierce, D. T. See Unguris, J. Piermarocchi, C. See Grosso, G. Pines, D. See Nosieres, P. Ploog, K. See Shields, A. J. Podloucky, R. See Pettifor, D. G. Pohl, R. O. See Zeller, R. C. Polatoglou, H. M., G. Theodorou, and N. A. Economou, 1986, Electronic properties of cubic crystals with an average of five valence electrons per atom, Phys. Rev. B33, 1265. 324 Polatoglou, H. M. See Paxton, A. T. Polder, D. See Meijer, H. J. G. Pollaki, R. A. See Ley, L. Pollak, F. H., and M. Cardona, 1968, Phys. Rev. 172, 816. 266-268 Pollak, F. H. See Laude, L. D. Poole, R. T., J. G. Jenkin, J. Liesegang, and R. C. G. Leckey, 1975a, Electronic band Structure of the alkali halides. I. Experimental parameters, Phys. Rev. Bll, 5179. 333,348 Poole, R. T., J. Liesegang, R. C. G. Leckey, and, J. G. Jenkin, 1975b, Electronic band Structure of the alkali halides. II, Critical survey of theoretical calculations, Phys. Rev. Bll, 5190. 333 , 348 Popovic, Z. V. See Shields, A. J. Porbansky, E. M. See Trumbore, G. A. Porezag, D., Th. Frauenheim, Th. Kohler, G. Seifert, andR. Kaschner, 1995, Construction of tight-binding-like potentials on the basis of d ensity-functional theory: Application to carbon, Phys. Rev. B51, 12947. 783 Pratt, W. P., Jr. See Mosca, D. H. Price, D. L., and B. R. Cooper, 1989, Phys. Rev. B39,4645. 642 Quate, C. F. See Nogami, J. Queisser, H. J., 1990, The Conquest of the Microchip, Harvard University Press, Cambridge. 430 Raghavachari, K. See Haddon, R. C. Ram-Mohan, L. R. See Lew Yan Voon, L. C. Ransil, Bernard J., 1960, Studies in Molecular Structure. II. LCAO-MO-SCF Wave Functions for Selected First-Row Diatomic Molecules, Rev. Mod. Phys., 32, 245. 26 Rath, J. and J. Callaway, 1973, Phys. Rev. B8, 5398. 550ff Rebane, Y. T., 1993, Phys. Rev. B48 , 11772. 245 Reisinger, H., G. Steinesberger, S. Jakischik, M. Gutsche, T. Hecht, M. Leonhard, U. Schroeder, H. Seidl, and D. Schumann, 2001, Technical Digest of the International Electron Devices Meeting, December 2-5, 2001, Washington, D. C , p. 267. 795, 796 Ren, S.-Y., and W. A. Harrison, 1981, Semiconductor Properties Based upon Universal Tight-Binding Parameters, Phys. Rev. B23, 762. 151, 171, 173, 174, 220, 221, 225 Resta, R., 1991, Phys. Rev. B44, 11035. 270, 283 Resta, R. See Nicolini, R. Rhyner, J. See Monnier, R. Rice, T. M. See Monnier, R. E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Author Index 821 Richtmyer, F. K., and E. H. Kennard, 1947, Introduction to Modern Physics , McGraw- Hill, New York. 252 Rietman, E. A. See Stavola, M. Roberts, M. de V. See Longuet-Higgens, H. C. Roche, K. P. See Parkin, S. S. P. Rocher, Y. A., 1962, Adv. in Phys. (GB) 11, 233. 614 Rogge, S. See Salvino, D. J. Rohrer, H. See Binnig, G. Rose, J. H., and H. B. Shore, 1991, Phys. Rev. B43, 11605. 561 Rose, J. H., and H. B. Shore, 1993, Uniform electron gas for transition metals: Input parameters, Phys. Rev. B48, 18254. 561 Rosenberg, D., P. Nalbach, and D. D. Osheroff, 2003, Memory effects in amorphous solids below 20 mK, Phys. Rev. Letters 90, 195501, 799-804 Rosenberg, D., See Ludwig, S. Rubio, A., Jennifer L. Corkill, Marvin L. Cohen, Eric L. Shirley, and Steven G. Louie, 1993, Phys. Rev. B48, 11810. 270 Rudd, R. E. See Moriarty, J.A. Ruderman, M. A., and C. Kittel, 1954, Phys. Rev. 96,99. 613 Ryan, J. L. See Nugent, L. J. Saad, Y. See Chelikowsky, James R. Sai-Halasz, G. A., L. Esaki, and W. A. Harrison, 1978, InAs-GaSb superlattice energy structure and its semiconductor-semimetal transition, Phys. Rev. B18, 2812. 744 Saito, T., Y. Hashimoto and T. Ikoma, 1994, Band discontinuity at the (311) A GaAs/AlAs interface and possibility of its control by Si insertion layers , Phys. Rev. B50, 17242. 744 Saito, T. Y., and T. Ikoma, 1995, Effect ofP- insertion layer on band discontinuities at (100) GaAs/AlAs Interfaces, Proceedings of the 14th Electronic Materials Symposium (Izu-Nagoka, Japan, July 5-7, 1995), p. 85. 744 Salamon, M. See Bardeen, J. Salvino, D. J., S. Rogge, B. Tigner, and D. D. Osheroff, 1994, Phys. Rev. Letters 73, 268. 787 Samara, G. A., 1976, Phys. Rev. B13, 4529. 395 Sanchez-Dehesa, J., C. Tejedor, and J. A. Verges, 1982, Self-Consistent Calculation of the Internal Strain Parameter of Silicon, Phys. Rev. B26, 5960. 117, 118 Sarnthein, Johannes, Alfredo Pasquarello, and Roberto Car, 1994, Structure and Electronic Properties of Liquid and Amorphous SiC>2'- An Ab Initio Molecular Dynamics Study, Phys. Rev. Letters 74, 4628. 400 Satpathy, S. See Christensen, N. E. Savrasov, D. Y. See Savrasov, S. Y. Savrasov, S. Y., D. Y. Savrasov, and O. K. Andersen, 1994, Linear-response calculations of electron-phonon interactions, Phys. Rev. Letters, 72, 372 . 541 Schabel, M. C. See Northrup, J. E. Scheffler, M., 1987, (private communication), based on the method described by Scheffler, Vigneron, and Bachelet (1982). 297 Scheffler, M., J. P. Vigneron, and G. B. Bachelet, 1982, Phys. Rev. Letters 49, 1785. 297 Scheffler, M. See Dabrowski, J. Schiff, L. I, 1968, Quantum Mechanics, McGraw-Hill, New York. 66, 199, 200, 220, 231, 534, 536, 537, 626, 633 Schlegel, A. SeeBatlogg, B. Schlier, R. E., and H. E. Farnsworth, 1959, J. Chem. Phys. 30, 917. 732, 734, 737 Schluter, M., and C. M. Varma, 1981, Phys. Rev. B23, 1633. 526 Schluter, M. A. See Chelikowsky, James R., Joannopoulos, J. D., Sham, L. J. Schonberger, U., and F. Aryasetiawan, 1995, Bulk and surface electronic structures of MgO, Phys. Rev. B52, 8788. 384 Schonhammer, K. See Gunnarsson, O. Schrieffer, J. R., X.-G. Wen, and S.-C. Zhang, 1988, Phys. Rev. Letters 60, 944. 712 Schroeder, P. A. See Mosca, D. H. Schroeder, U. See Reisinger, H. Schule.D. R. SeeBartels, R. A. Schumann, D. See Reisinger, H. Schulz, H. See d'Amour, H. Schwarz, K., 1987, CRC Crit. Rev. Solid State Mater. Sci. 13,211.642 Schwarzacher, W. See Bennett, W. R. Segall, Benjamin See Kim, Kwiseon Segmuller, A., and H. R. Neyer, 1965, Internal Strain in Elastically Strained Germanium and Silicon. II. General Relations, Transverse and Longitudinal Case, Physik Kondensierten Materei 4, 63. 116 Seidel, H. See Reisinger, H. Seifert, G. See Porezag, D. E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

822 Author Index Seitz, F., 1940, Modern Theory of Solids, McGraw-Hill, New York. 108 Seitz, F„ 1948, Phys. Rev. 73, 549. 283 Seitz, F. See Wigner, E. P. Selloni, A. See Takeuchi, N. Seong, Hyangsuk , and Laurent J. Lewis, 1995, Tight-binding molecular-dynamics study of point defects in GaAs, Phys. Rev. B52, 5675. 316 Selwood, P., 1956, Magnetochemistry, Interscience, New York. 160 Sham, L. J., and M. Schluter, 1983, Phys. Rev. Letters 51, 1888. 207 Sham, L.J. SeeKohn, W. Sharma, R. R., 1979, Phys. Rev. B19,2813. 546 Shen, Z.-X., and D. S. Dessau, 1995, Phys. Rep. 253, 1 . 713 Sher, Arden See Chen, A.-B., Shih, C. K., van Schilfgaarde, M. Shevchik, N. J., J. Tejeda, and M. Cardona, 1974, Phys. Rev. B9,2627. 675 Shevchik, N. J, J. Tejeda, M. Cardona, and D. W. Langer, 1973, Phys. Status Solidi B 59, 87. 675 Shields, A. J., Z. V. Popovic, M. Cardona, J. Spitzer, R. Notzel, and K. Ploog, 1994, Resonant interference effects in the phonon Raman spectra of (311) GaAs/AlAs superlattices, Phys. Rev. B49, 7564. 269 Shih, C. K., W. E. Spicer, W. A. Harrison, and A. Sher, 1985, Bond-length relaxation in pseudobinary alloys, Phys. Rev. B31, 1139. 297 Shirley, D. A. See Ley, L. Shirley, Eric L. See Rubio, A. Shockley, W., 1939, Phys. Rev. 56, 317. 750 Shockley, W. See Bardeen, J. Shore, H. B. See Rose, J. H. Silcox, J. See Muller, D. A. Simmons, G., and H. Wang, 1971, Single- Crystal Elastic Constants and Calculated Aggregate Properties, 2nd ed., MIT Press, Cambridge. 365, 585 Singh, D. J. See Muller, D. A. Skeath, P. R. See Spicer, W. E. Skillman, S. See Herman, F. Skriver, H. L., 1983, private communication. 604 Skriver, H. L., 1984, The LMTO Method, Muffin- Tin Orbitals and Electronic Structure, Springer-Verlag, Berlin. 603, 605, 610 Skriver, H. L., 1985, Phys. Rev. B31, 1909. 548 Skriver, H. L., O. K. Andersen, and B. Johansson, 1978, Phys. Rev. Letters 41,42. 632 Skriver, H. L. SeeKollar, J. Slater, J. C , and G. F. Koster, 1954, Phys. Rev. 94, 1498. 544, 545, 546 Slichter, C. P., 1963, Principles of Magnetic Resonance, Harper and Row, New York. 591,610, 613 Smalley, R. E. See Kroto, H. W. Smargiassi, Enrico See Blochl, Peter E. Smith, E. D. See Perdew, J. P. Smith, J. L., G. Stewart, C. Y. Huang, and R. G. Haire, 1979, J. de Physique 40, C4-138. 630 Soderlind, P., Olle Eriksson, Borje Johannson, J. M. Wills, and A. M. Boring, 1995, A unified picture of the crystal structure of metals, Nature 374,524. 626 Soderlind, P. See Moriarty, J.A. Sokel, R. C , 1978, Ph.D.Thesis, Stanford University, discussed also in Harrison (1980). 113, 114, 116, 118, 120, 127, 170 Sommerfeld, A., 1928, Z. Physik 47, 1.434 Sommerfeld, A., 1950, Mechanics of Deformable Bodies, Academic, New York, p. 289. 495, 496 Sorba, L. See Nicolini, R. Spicer, W. E., P. W. Chye, P. R. Skeath, C. Y. Su, and I. Lindau, 1979, J. Vac. Sci. Technol. 16, 1422 . 742, 744 Spicer, W. E. See Shih, C. K. Spitzer, J. See Shields, A. J. Spitzer, W. G. See Kleinman, D. A. Stavola, M., R. J. Cava, and E. A. Rietman, 1987, Phys. Rev. Letters 58, 1571. 711 Stillinger, F., and T. A. Weber, 1985, Phys. Rev. B31,5262. 131 Stedman, R., and G. Nilsson, 1966, Phys. Rev. 145, 942. 503 Stedman, R., G. Nilsson and L. Almqvist, 1967, Phys. Rev. 162, 549. 503 Steinesberger, G. See Reisinger, H. Stewart, G. R., 1983, Rev. Sci. Instrum. 54, 1. 631 Stewart, G. R. See Smith, J. L. Straub, Galen K., 1998, private communication. 603, 620, 636, 637 Straub, Galen K., and W. A. Harrison, 1985, Analytic methods for calculation of electronic structure of solids, Phys. Rev. B31, 7668. 531, 550, 556ff, 603ff, 645 Straub, Galen K., and W. A. Harrison, 1989, Self-consistent tight-binding theory of elasticity in ionic solids, Phys. Rev. B39, 10325 . 345, 353, 357, 361, 362, 364, 365, 372ff E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Author Index 823 Straub, Galen K. See Harrison, W. A. Strehlow, W. H., and E. L. Cook, 1973, J. Phys. Chem. Ref. Data, Vol. 2, p. 163. 335 Streitz, F. H. See Moriarty, J.A. Stringfellow, G. B., 1972, J. Phys. Chem Solids 33, 665. 296, 298 Stringfellow, G. B., 1973, J. Phys. Chem Solids 34,1749. 296, 298 Su, Ching-Hua, and R. F. Brebrick, 1985, Binding enthalpies and entropies of neutral Zn, In, and Sn in Ge, J. Phys. Chem. Solids 46,963. 302 Su, C. Y. See Spicer, W. E. Su,W.P. SeeXu,J. H. Subbaswamy, K. R. See Menon, M. Sukhatme, V. P., and P. A. Wolff, 1975, Chemical-Bond Approach to the Magnetic Susceptibility ofTetrahedral Semiconductors , Phys. Rev. Letters 35, 1369. 158 Sullivan, G. J. See Waldrop, J. R. Svane, A., and O. Gunnarsson, 1988, Phys. Rev. B37, 9919. 598 Swank, R. K., 1967, Phys. Rev. 153, 844. 729 Sze, S. M., 1969, The Physics of Semiconductor Devices, Wiley , New York. 310,311 Takagi, H. See Tsujioka, T. Takahashi, M. See Takayanagi, K. Takahashi, S. See Takayanagi, K. Takano, M. See Tsujioka, T. Takayanagi, K., Y. Tanishiro, M. Takahashi, and S. Takahashi, 1985, J. Vac. Sci. Technol. A 3, 1502. 737 Takeuchi, N., A. Selloni, and E. Tosatti, 1992, Phys. Rev. Letters 69, 648. 737 Tamaura, K. See Tsujioka, T. Tamm, I., 1932, Z. Phys. 76, 849. 750 Tang, M. S., C. Z. Wang, C. T. Chan, and K. M. Ho, 1996, Environment-dependent tight- binding potential model, Phys. Rev. B53, 979. 194 Tanishiro, Y. See Takayanagi, K. Teheda, J. See Shevchik, N. J. Tejedor, C. and F. Flores, 1978, J. Phys. C 11, L19. 741 Tejedor, C. See Flores, F., Sanchez-Dehesa, J. Teller, E., 1962, Rev. Mod. Phys. 34, 627.452, 458, 494 Teller, E. SeeJahn,H. A. Templeton, D. H. See Johnson, Q. C , Tersoff, J., 1984, Phys. Rev. B30, 4874. 741, 744 Tersoff, J., 1986a, Phys. Rev. Letters 56,632. 131 Tersoff, J., 1986b, Phys. Rev. Letters 56, 675. 745, 746 Tersoff, J., 1988, Phys. Rev. B37, 6991, and 838,9902. 131 Tersoff, J., 1990, Carbon Defects and Defect Reactions in Silicon, Phys. Rev. Letters 64, 1757. 302 Tersoff, J., 1995, Enhanced Solubility of Impurities and Enhanced Diffusion near Crystal Surfaces. Phys. Rev. Letters 74, 5080. 299 Tersoff, J., and W. A. Harrison, 1987, Transition-metal impurities in semiconductors - their connection with band lineups and Schottky barriers , Phys. Rev. Letters 58, 2367. 745 Tersoff, J. See Harrison, W. A. Teter, M. J. See Goedecker, S. Theodorou, G. See Polatoglou, H. M. Thiessen, M. See Grimvall, G. Thomson, J. J., 1897, Phil. Mag. 44, 293. 434 Tigner, B. See Salvino, D. J. Ting,C. S. SeeXu.J. H. Tinkham, M., 1964, Group Theory and Quantum Mechanics, McGraw-Hill, New York. 670 Torng, C. J. See Wu, M. K. Tosatti, E. See Takeuchi, N. Tran, H. Q. See Perdew, J. P. Troullier, N. H. See Chelikowsky, James R. Trumbore, G. A., C. R. Isenberg, and E. M. Porbansky, 1959, J. Phys. Chem. Solids 9, 60. 302 Tsai, Y. SeeBendow, B. Tsujioka, T., T. Mizokawa, J. Okamoto, A. Fujimori, M. Nohara, H. Takagi, K. Yamaura and M. Takano, 1997, Hubbard splitting and electron correlation in the ferromagnetic metal CrC>2 , Phys. Rev. B56.R15509. 670 Tsvelick, A. M. See Wiegmann, P. B. Uhrberg, R. I. G. See Northrup, J. E. Unguris, J., R. J. Celotta, and D. T. Pierce, 1991, Phys Rev. Letters 67, 140. 723 Vanderbilt, David See Bennetto, J., Marzari, Nicola, Zhong, W. van de Stegge, J. See Johnson, M. T Van de Walle, C. G., 1998, Hydrogen in silicon: Fundamental properties and consequences for devices, J. Vac. Sci. Technol. A 16, 1767. 780 Van de Walle, C. G., and R. M. Martin, 1986, Theoretical calculations of heterojunction discontinuities in the Si/Ge system, Phys. Rev. B34 , 5621. 260, 26/, 265, 266 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

824 Author Index Van de Walle, C. G. See Franciosi, A. Van Schilfgaarde, M , and W. A. Harrison, 1985, Electronic Structure of Boron, J. Phys. Chem. Solids 46, 1093. 759ff Van Schilfgaarde, M., and W. A. Harrison, 1986, Theory of the multicenter bond. Phys. Rev. B33, 2653. 69, 754ff, 759 Van Schilfgaarde, M., and W. A. Harrison, 1993, Oscillatory exchange interaction, RKKYor quantum-well mechanism? Phys. Rev. Letters 71, 3870. 726 Van Schilfgaarde, M., and A. Sher, 1987, Tight- binding theory and elastic constants, Phys. Rev. B36, 4375. 14,67 Van Schilfgaarde, M., E. R. Weber and N. Newman, 1994, Pressure dependence of the IH-V Schottky barriers: a critical test of theories for Fermi level pinning, Phys. Rev. Letters 73, 581. 749 Van Vleck, J. H. See Bozorth, R. M. Vanzetti, L. See Nicolini, R. Varma, C. M., and W. Weber, 1977, Phys. Rev. Letters 39, 1094. 704 Varma, C. M. See Schliiter, M , Anderson, P. W. Vegard, L., 1921, Z. Physik5, 17. 298 Verges, J. A. See Sanchez-Dehesa, J. Vigneron, J. P. See Scheffler, M. Vitos, L. SeeKollar, J. Vogl, P., H. P. Hjalmarson, and J. D. Dow, 1983, A semi-empirical tight-binding theory of the electronic structure of semiconductors, J. Phys. Chem. Solids 44, 365. 191 Vogl, P. See Hjalmarson, H. P., Majewsky, J. A. Voigt, W., 1910, Lehrbuch der Kristallphysik, Teubner, Leipzig., reissued, 1928. 108 Voter, Arthur F. See Kress, Joel D. Wachter, P. See Batlogg, B. Waldrop, J. R., G. J. Sullivan, R. W. Grant, E. A. Kraut, and W. A. Harrison, 1992, Effect of interface composition on the band offsets at InAs/AlSb (001) heterojunctions , J. Vac. Sci. Technol. B 10, 1773. 743 Waldrop, J. R. See Grant, R. W. Walker, Robert L. See Mathews, Jon Wallace, D. C , 1972, Thermodynamics of Crystals, Wiley, New York. 375 Wang, C. Z., K. M. Ho and C. T. Chen, 1994, Comp. Mat. Sci 2,93. 316 Wang, C. Z. See Tang, M. S., Xu, C. H. Wang,E.G. SeeXu.J.H. Wang, H. See Simmons, G. Wang, Y., X. Chen, and R. J. Hamers, 1994, Phys. Rev. B50, 4534. 749 Wang, Y. J. See Watson, R. E. Want,Y. Q. SeeWu.M.K. Warschauer, D. M. See Paul, W. Watkins, G. D., and R. P. Messmer, 1973, in Computational Methods for Large Molecules and Localized States in Solids, F. Herman, A. D. McLean, and R. K. Nesbet, eds., Plenum , New York, p. 133. 314, 315 Watson, R. E., and L. H. Bennett, 1979, Heats of Formation of Transition-Metal Alloys, Phys. Rev. Letters 43, 1130. 581 Watson, R. E., H. Ehrenreich, and L. Hodges, 1970, Phys. Rev. Letters 24, 829. 562 Watson, R. E., G. W. Fernando, M. Weinert, Y. J. Wang, and J. W. Davenport, 1991, Phys. Rev. B43, 1455 and J. Appl. Phys. 69, 5688, and references therein. 548 Watson, R. E. See Herbst, J. F., Weinert, M. Weaire, D. See Heine, V. Weast.R. C , 1975: ed., Handbook of Chemistry and Physics, 56th Edition, The Chemical Rubber Company, Cleveland. 10, 330, 336, 351, 361, 374, 385, 407, 416, 614, 619, 631, 674, 730, 731, 782 Webb, M. B., private communication. 737 Webb.M.B. See Harrison, W. A. Weber, E. R. See Van Schilfgaarde, M. Weber, T. A. See Stillinger, F. Weber, W., 1974, Phys. Rev. Letters 33, 371. 131, 132 Weber, W. See Erbil, A., Varma, C. M. Wei, S.-H., and A. Zunger, 1987, J. Vac. Sci. and Technol. B 5, 1239. 672ff Wei, S.-H., and A. Zunger, 1988, Phys. Rev. B37, 8958. 672ff Wei, S.-H., and A. Zunger, 1998, preprint, perhaps unpublished. 672ff Weibel.E. SeeBinnig, G. Weinert, M., R. E. Watson, and J. W. Davenport, 1985, Total-energy differences and eigenvalue sums, Phys. Rev. B32,2115. 83 Weinert, M. See Watson, R. E. Weinstein, B. A., and R. Zallen, 1982, Pressure-Raman Effects in Covalent and Molecular Solids in Light Scattering in Solids IV, M. Cardona and G. Giintherodt, eds., Springer, New York, p. 463. 90, 91, 92 Weissbluth, M., 1974, Hemoglobin, cooperativity, and electronic properties , Springer Verlag , Berlin. 775ff Wemple, S. H., 1977, Optical Oscillator Strengths and Excitation Energies in E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Author Index 825 Solids, Liquids, and Molecules, J. Chem. Phys. 67, 2151. 383, 384, 385, 386 Wen, S.-G. See Schrieffer, J. R. Wentzcovitch, R. M. See Liu, A. M. White, R. M. See Chadi, D. J., Wigner, E. P., and F. Seitz, 1933, Phys. Rev. 43 , 804. 554 Williams, A. R., C. D. Gelatt, and V. L. Moruzzi, 1980, Phys. Rev. Letters 44,429. 578 Williams, A. R., J . Kiibler, and C. D. Gelatt, Jr., 1979, Phys. Rev. B19, 6094. 642 Williams, A. R. See Gelatt, C. D., Jr., Lang, N. D., Morruzi, V. L. Willatzen, M. See Lew Yan Voon, L. C. Wills, J. M , and O. Eriksson, 2002, Los Alamos Science 26, 129. 629 Wills, J. M., and W. A. Harrison, 1983, Interionic Interactions in Transition Metals, Phys. Rev. B28, 4363. 262, 565ff, 57Iff, 582ff 604, 606, 643 Wills, J. M , and W. A. Harrison, 1984, Further Studies on Interionic Interactions in Simple Metals and Transition Metals, Phys. Rev. B29, 5486. 435, 440ff, 565ff, 614 Wills, J. M. See Ahuja, Rajeev, Harrison, W. A., Lundin, U., Soderlind, P. Wilson, R. H. See Kouvel, J. S. Woerner, Michael, and Thomas Elsaesser, 1995, Ultrafast thermalization of nonequilibrium holes in p-type tetrahedral semiconductors, Phys. Rev. B51, 17490. 244, 245 Wolff, P. A. See Sukhatme, V. P. Wolford, D. J. See Hjalmarson, H. P. Wood, C. E. C. See Kamoto, K. O. Woodward, R. B., and R. Hoffmann, 1971, Conservation of Orbital Symmetry , Verlag Chemie, Weinheim. 734 Wu, M. K., J. R. Ashburn, C. J. Torng, P. H. Hor, R. L. Meng, L. Gao, Z. J. Huang, Y. Q. Want, and C. W. Chu, 1987, Phys. Rev. Letters 58,908. 704 Wyckoff, R. W. G., 1963, Crystal Structures, 2nd ed., Vols. I and II, Interscience, New York. 430, 682, 753 Xu, C. H., C. Z. Wang, C. T. Chen, and K. M. Ho, 1991. Thermal expansion in diamond and silicon, Phys. Rev. B43,5024. 92 Xu, J.-H., E. G. Wang, C. S. Ting, and W. P. Su, 1994, Tight-binding theory of the electronic structures for rhombohedral semimetals, Phys. Rev 848,17271. 771 Xu, J.-H. See Yu, Jaejun Xu, Yong-Nian and W. Y. Ching, 1995, Electronic structure and optical properties of a and P phases of silicon nitride, silicon oxynitride, and with comparison to silicon dioxide Phys. Rev. B51, 17379. 430 Yang, L. H. See Moriarty, J.A. Yevick, G. J. See Percus, J. K. Yin, M. T., 1985, in Proceedings of the International Conference on the Physics of Semiconductors, edited by D. J. Chadi and W. A. Harrison, Springer, New York. 207, 208, 209 Yost,W.T. See Chen, A.-B. Yu, B., and A. Oshiyama, 1993, Phys. Rev. Letters 71,585. 749 Yu, Jaejun, A. J. Freeman, and J.-H. Xu, 1987, Phys. Rev. Letters 58, 1035. 704 Zachariasen, W. H., and F. H. Ellinger, 1963, Acta Crystallogr. 16, 777. 625 Zallen, R. See Weinstein, B. A. Zeller, R. C , and R. O. Pohl, 1971, Phys Rev. B4, 2029. 790. Zhang, S.-C. See Schrieffer, J. R. Zheng, Hou-Zhi See Jiang, Ping Zhong, W., and D. Vanderbilt, 1995, Competing Structural Instabilities in Cubic Perovskites, Phys. Rev. Letters 74, 2587. 709 Zhukov, V. P., N. I. Medvedeva, and V. A. Gubanov,1989, Phys. Status Solidi B151, 407. 642 Ziman, J. M., 1961, Phil. Mag. 6, 1013. 507 Zocco, T. G. See Hecker, S. S. Zunger, A., 1985, Annual Rev. Mater. Sci. 15, 411. 745 Zunger, A., J. P. Perdew, and G. L. Oliver, 1980, Solid State Commun. 34, 933. 598 Zunger, A. See Caldas, M. J., Perdew, J. P., Wei, S.-H. Zwicknagl, G., 1993, Physica Scripta T49, 34. 640 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

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827 Subject Index A15 structure, 592 Abruptness, of repulsion , 89, 117 Absorption of light, see optical absorption Absorption threshold, 216ff, 221 Accommodation, 556 Acoustic vibrational modes, 124, see also Vibrational frequencies Actinides, see also f-shell metals alloys 636ff cohesive energy, 618, 619 compounds, 682ff crystal structure, 620, 624ff electronic properties, 627ff electronic structure, 618ff Griineisen constant, 623 table of parameters, 605, 637 volume-dependent energy, 619ff plot, 621 Adsorption, atoms on semiconductors, 749ff Aliased interactions, 724 Alkali halides, see Ionic crystals Alkali metals, high pressure transition, 576, see also Simple metals Alloys actinides, 636ff energy bands, 304 magnetic, 590, 591 semiconductors, 294ff simple metals, 513ff structure, 298 transition metals, 578ff, 590, 591 Alumina, AI2O3, 430 Americium, 601, 632, 633, see also f-shell metals Amorphous solids, see Glasses Anderson localization, 599 Angular forces, 103ff, 13 Iff hydrides, 782 metals, 496 Antibonding bands, 183ff Antibonding states Li2 states, 13 semiconductors, 63 Antiferromagnetism chromium, 552 cuprates, 708ff rare earths, 613 transition metals in general, 590 Antimony, 101 Antisite defect, 312, 313 Antisymmetry of electron states, 450 Arsenic, 101 Atomic electron states, 5 actinides, 619, 632 core states, 8 rare earths, 613 term values, plot, 7 term values, table for d-states, 645 term values, table for s, p-states, 9 Atomic Sphere Approximation, 554ff, 565 Atomic sphere radius simple metals, table, 436 transition metals, table, 539 Atomic Surface Method, 531, 556ff, 672ff E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

828 Subject Index Auger processes, 321 Average lattice, 298, 304 Axial ratio, hep structures, 437,488, 586 table, 438 Baldereschi points, 348ff Ball-and-stick model for semiconductors, 137, 138 Band gap, see energy gap. Band line-ups at interfaces, 741ff Band structure, see energy band. Band-structure energy, simple metals, 483 Band width Atomic Surface Method, 558 d-bands, 549, 560 f-shell metals, 603, 632 narrowing in cuprates, 706 narrowing in f-shell metals, 627ff narrowing in transition metals, 631 second moment, 560ff Bechstedt form for overlap repulsion, 67, 68, 80, 90 Beta cristobalite, 400,422 Beta-eucryptite, 430 Binding energy of solids, see Cohesive energy Blochsums, 18,56,345 Body-centered-cubic structure, 183,437 Bond-charge model, 132 Bond energy, see Cohesive energy Bonding states bonding bands, 183ff dipoles, 143,144 floating, 777 graphite, 106pr inLi2 , 13,594ff metallization, 75ff multicenter, 754ff pseudopotential theory, 508ff three-center (delta), 759 Bonding unit, 308 boron, 759 impurity states, 307ff multicenter bonds, 754ff silicon dioxide, 400, 401 Bond length boron, 760 dependence upon coordination, 99,100 effect of metallization, 85 graphite, prediction for, 106pr inert-gas solids, 768 ionic crystals, 361ff rare-earth nitrides, 682 simple metals, see Nearest-neighbor distance table, ionic crystals, 330 table, semiconductors, 60, 211, 216 transition-metal compounds, 660, 661 transition metals, see Atomic sphere radius trends, 85ff Zn3P2, 758 Bond-Orbital Approximation diatomic molecule, 28 mathematics of, 74 semiconductors, 70ff silicon dioxide, 407,41 Iff support for, from moments, 98 Born Model, ionic crystals, 330, 339ff, 367, 716 Born-Oppenheimer Approximation, 207 Boron, 759ff Bowing of energy bands, 305 Bragg reflection, 465 Bravais lattice, 56 Brillouin Zone one dimension, 18 crystals, 180ff cuprates, 706 extended and reduced, 472 Bucky balls, 773-775 Bulk modulus actinides, 623 boron, 760 fluorite, 352pr ionic crystals, 351, 352pr, 363ff rare earths, 617, 618 ruthenium dioxide, 688 semiconductors, 87, 108ff silicon dioxide, 416 simple metals, 443, 494,496 transition-metal compounds, 667 transition metals, 574, 575 Zn3 P 2 , 758 c/a ratio, hep structures, 437,488,586 table, 438 Calcium, structure determination , 578 Calcium fluoride, see Fluorite Carbyne vibration spectrum, 134ff elasticity, metallization, 141pr energy bands, 213pr Cauchy relations, 367, 375,496, 497ff Cellular method, 554 Central-hydride molecules, 781ff Cerium, 603, 608, 61 Iff, 622, 635 nitride, 681 Cesium-chloride structure, 329 overlap repulsion in, 360 Charge-density wave, 708 Chemical grip, 368, 700 Chromium, electronic structure, 550ff Clusters, transition metals, 591 Cohesive energy actinide compounds, 687 actinides, 618, 619 boron, 760 Coulomb corrections, semiconductors, 82ff dependence upon polarity, 82 elemental semiconductor, formula, 80 elements, table, 21 inert-gas solids, 768 ionic crystals, 336, 363 fluorite, 352pr, 353pr table, divalent, 338 table, monovalent, 337 nitrogen molecule, 27 one-dimensional chain, 20 perovskites, 694 Rare earths, 614ff semiconductors, 70ff table, 80 silicon dioxide, 406ff E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Subject Index 829 simple metals, 440ff transition-metal compounds, 647, 667, 678pr transition metals, 569ff Zn3P2, 758 Complementarity, 556 Compounds, see f-shell-metals (compounds), see Ionic crystals, see Semiconductors, see Transition-metals (compounds) Conduction band, 64 ordering of levels at F, 176, 177 Configuration interaction, 83 Core radius, see Empty-core pseudopotentials, 39 Core states, 8 Correlated states, 593ff criteria for, 596 cuprates, 709ff Correlation energy, 83, 207 band gaps, see Coulomb effects band narrowing in cuprates, 707 band narrowing in f-shell metals, 627ff band narrowing in transition metals, 631 effects on magnetism, 590, 591 free-electron gas, 451 f-shell and transition metals, 593ff photothresholds and work functions, 50, 727 transition-metal compounds, 668 Van-der-Waals interaction, 765ff, 768 Coulomb effects, see also Madelung energy band gaps, 206ff, 226,229, 326, 341,423 band narrowing in cuprates, 707 cohesion of semiconductors, 82ff d-state shifts in transition metals, 561ff from atomic calculations, 561 impurities in semiconductors, 745 in compounds, 659ff, 691, 695, 705 ionic crystal bonding, 372ff elastic constants, 375ff Madelung potential, 82 photothresholds and work functions, 50, 727 surfaces, 716 Coulomb repulsion, U , 10 d-states, 46, 561, table, 539 in f-shell metals, 610ff f-states, 607ff, table, 605 sp-atoms, table, 9 total energy in semiconductors, 69 Coupling between electronic states, see Matrix elements. Covalency, 63 Covalent energy f-shell-metal compounds, 680 from second moment, V2* , 98 ionic crystals, 344, 352pr, 359 perovskites, 695 pseudopotentials, related to, 512, 513 silicon dioxide, 404 sp-hybrids, 29 sp^-hybrids, defined, 59ff table, 60 transition-metal compounds, 657 Creep, glasses, 803, 804 Crystal structure actinides, 620, 624ff alkali metals under pressure, 576 alpha-neptunium, 625 alpha-plutonium, 625 beta cristobalite, 400 body-centered-cubic, 437 cesium-chloride, 329, 330 cuprates, 706 density of states role, 577, 57 elements, 101 Fluorite (CaF2), 351 face-centered-cubic, 54ff graphite, 105 hexagonal close-packed, 437 ionic crystals, 329 packing fractions, 48 lpr p-bonded elements, 101 perovskite, 693 prediction of graphite, 103 pyrite, 430 rare earths, 618 rock-salt, 329 rutile, 688 semiconductors, 53ff prediction, 99ff silicon dioxide, 400ff simple metals, 435ff prediction, 101,488 S, Se, and Te, 101,752 transition metals, 576ff zincblende, 53ff wurtzite, 57 Crystallographic directions, 55 Cuprates, 49, 704ff Curie temperature, 591 Curie-Weiss magnetism, 614, 628, 632 Current operator and continuity, 739 Dangling hybrids, or bonds, 314 Debye-Hiickel screening, 289 Debye-Waller factor, 478 Deep levels, 309ff Defects antisites, 312, 313 impurities in semiconductors, 307ff interstitials in semiconductors, 317 magnetic impurities, 590, 591 vacancies in semiconductors, 314ff Deformation potentials, 254ff, 270, 292pr strain-layer superlattices, 745ff Dehybridization energy silicon dioxide, 413 Density-functional theory, 5 Density of states actinides, 627ff chromium nitride, 651 glasses, 792, 793 misleading for some problems, 704 semiconductors, 245ff transition metals, 552ff wavenumber space, 182 Diagonalization of matrices, 18, 73ff, 95 Diamagnetism semiconductors, 159 static, 165ff E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

830 Subject Index Dielectric constant, see Dielectric susceptibility defined, 147 table for semiconductors, 211 Dielectric function, 289,469 Lindhard or Hartree, 462, 485 Dielectric properties ionic crystals, 379ff semiconductors, 143ff Dielectric relaxation, 793ff Dielectric susceptibility glasses, 793ff inert-gas solids, 764ff ionic crystals local-field effects, 387ff optical, 379ff static, 395ff ten-electron compounds, 398pr semiconductors, 147 effects of strain, 170ff effect on band line-ups at interfaces, 741 hexagonal BN, 178pr imaginary part, 252 local-field effects, 388 static, 165ff table, homopolar, 148, 211 table, polar, 149,211 silicon dioxide, 418ff static, see Static dielectric susceptibility Diffraction, electrons by lattice, 465 Diffusion, atomic in semiconductors, 322 Dipoles, bond, 143 Dirac notation, 3 Direct-gap semiconductors, 224 Divalent compounds, see Ionic crystals Donor states, 307 deep, 309 Doping cuprates, 710 fullerenes, 774 semiconductors, 187, 300 d-states 6,534ff Coulomb shifts in transition metals, 561 Coulomb shifts in compounds, 659ff, 705 coupling between, 542 Slater-Koster tables, 546 energy bands, 45, 545ff, 592pr Band widths, table, 539 Nb3Sn, 592pr f-shell metals, 610ff localization of, 43, 530 overlap repulsion, 568, 569, 582 radius, rj, 43,531 definition, 537 obtaining from Atomic Surface Method, 558 table, 539, 674 self-consistent shifts of Ed, 45, 561, 659ff, 705 semiconductors, role in, 672ff Double-well model, glasses, 790ff Dynamic charge, see Transverse charge EELS spectra, 578 Effective charge BN (hexagonal), Z*, 105pr ionic crystals, 345, 389ff piezoelectric charge, e„*, 169, 170 semiconductors, Z*, 82, 145, 146 transition metals, 553 transverse, ej*, 161ff, 392ff, 398pr, 419 See also Transverse charge. Effective interaction between atoms, 490 Effective masses, semiconductors, 226ff light and heavy hole, 230 longitudinal and transverse, 233 matching wavefunctions at interfaces, 739ff table, 229 Effective transverse charge, see Transverse charge Eigenvalues and eigenfunctions, 4 EL2 center, 312 Elastic constants, see also Bulk modulus, 108ff effects of metallization and polarity, 118ff electrostatic contributions, 701ff grip contribution in perovskites, 701 ionic crystals, 366ff, 375ff semiconductors, 108ff silicon dioxide, 414ff transition metals, 586ff Elastic relaxation, 797, 803ff Elastooptic effect, 170ff Electric displacement, 152 Electron affinity metals, 729 semiconductors, 728 Electronic properties, see Semiconductors, see Simple metals actinides, 627ff transition metals, 631 Electron-phonon interaction cuprates, 711 dimensionless coupling constant, 480 effect of spin-orbit coupling, 267 optical modes, 279 perovskites, 703ff piezoelectric, 278ff scattering calculation, 290ff screening in semiconductors, 287ff semiconductors, 255ff simple metals, 476ff Electron scattering alloys of semiconductors, 304ff defects in simple metals, 474 electrons in liquids, 507 normal and Umklapp, 479 phonons in semiconductors, 290ff phonons in simple metals, 479 Elastic relaxation, glasses, 803 Electron scattering, see Scattering Electrooptic effect, 174 Electrostatic effects, see Madelung energy electron-phonon interaction, 256 molecular crystals, 767-769 polar crystals, 278 vibration frequencies, metals, 487 Empty-core pseudopotentials, 39,445ff core radii calculation, 481pr fit to spacing in metal, 493 illustrative figure, 40, 447 rare earths, 617 simple metals, table, 453 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Subject Index 831 transition metals determination, 572ff plot 573 table, 539,574 Energy bands, see also Energy gap actinides, 628ff band width, see Band width carbyne, 213pr cellular method, 554 chromium nitride, 651 core states, 559 cuprates, 706ff d-bands, 545ff, 592pr f-shell metals, 603 free-electron, fitting, 19, 190, 193 graphite, 213pr line-ups at interfaces, 741ff Nb3Sn, 592pr one dimension, 19, 750pr Orthogonalized-Plane-Wave method, 532ff perovskites, 697 pseudopotential method, 463ff, 532 semiconductors, 179ff alloys, 304 bowing, 305 figure for full bands, 204, 205 formulae, 196 simplest representation, 186 tight-binding bands, 188ff trends with polarity and metallicity, 203- 206 values for CdTe, 197 wavefunctions, 198 silicon dioxide, 421ff transition-metal compounds, 652ff transition metals, 545ff Energy gap Coulomb enhancement, 206ff, 226, 229, 341ff, 423 dependence on volume, 259 Fullerenes, 774 indirect, 223ff inert-gas solid, 762 ionic crystals, 332ff, 351pr Coulomb corrections, 333 table, 333, 335 perovskites, 694 negative, 240, 241 semiconductors, 64, 223, 224 Table, 216 silicon dioxide, 423 transition-metal compounds, 647 Energy-level diagram elemental semiconductor, 70 molecules, 11,25,29 polar semiconductor, 71 Energy of substitution, 300ff see also Heat of solution Energy-wavenumber characteristic, 484 plot for aluminum, 485 Enthalpy of solution, see Heat of solution Equilibrium spacing, see Bond length Europium, anomalous, 635 EXAFS, 299 Exchange energy actinides 630, 632 table, 605 free-electron gas, 451 transition metals, 586ff Excitons cuprates, 712 inert-gas solids, 763 silicon dioxide, 423 Extended Brillouin Zone, 472 Extended Hiickel Theory, 13,14, 66, 80, 262, 755ff, 774 Face-centered-cubic lattice, 54ff, 435 Fermi energy, and wavenumber one dimension, 20 simple metals, 438,439 Fermi-liquid theory, 434 Fermi's Golden Rule, see Golden Rule of quantum mechanics Fermi surfaces cuprates, 706ff graphite, 771 simple metals, 463ff transition metals, 550ff Fermi-Thomas approximation, 457ff, 485 screening parameter, 289, 459 Ferromagnetism, 586ff criterion, 589, 590 Fluorite (CaF2) bonding properties, 351pr, 352pr effective transverse charge, 392, 395, 398pr optical-mode vibrations, 378pr Force constants, 86ff adjacent angles, 138ff elastic constants for fee structure, 499 models for semiconductors, 13 Iff silicon dioxide, 410ff table, semiconductors, 88 Form factors, pseudopotential, 456 Formation energy of alloy, 82, 522ff, 578ff see also Heat of solution Fourth moment, of bands, 102ff Franck-Condon Principle, 210 Friedel Model, 45, 559ff, 592pr f-shell metals, 603ff figure, 567 for osmium, figure, 555 for transition-metal compounds, 48, 657 Friedel oscillations, 463, 544, 585 aliased, 724 antiferromagnetism, 552 between surfaces in metal slabs, 724ff magnetic interactions, 613 multi-body forces, 585 f-shell metals, 593ff, see Rare earths, see Actinides band width, 603 compounds, 680ff correlated states in metals, 46 compounds, 679ff Coulomb repulsion, 607ff coupling between f-states, 45,46, 602ff d-states, 610ff, 683 free-electron character, 612 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

832 Subject Index multiplets, 613, 632 parameters for electronic structure, 605, 637 Fullerenes, 773-775 GW-Method, 209 Gallium arsenide, see Semiconductors Gases, molecular 101 Gerade symmetry, 26 Germania, Ge02,425, 433pr Germanium, see Semiconductors optical absorption spectrum, 222 Giant magnetoresistance, 723ff Glasses, 787ff electronic structure, 788ff Golden Rule of quantum mechanics, 38 electron-phonon interaction ,271, 290ff impurity scattering in metals, 474 optical absorption in semiconductors, 248ff pnonons in metals, 480 semiconductor alloys, 304 Gradient-Expansion Method, 622 Graphite. 105pr, 106pr a-bands, 213pr hybrids in, 105pr, 110 prediction of structure, 103 Graphitic distortion, semiconductors, 110, 113 Grilneisen constant actinides, 623 boron, 760 ionic crystals, 351, 365 semiconductors, 89ff simple metals, 499,500 transition metals, 575, 576 Zn3 P 2 , 758 Halogens, 101 Hamiltonian, 4 matrix elements, 18 Harmonic oscillator, 269 Hartree dielectric function, 462 Hartree-Fock theory, see also Term values, 5, 327 compared to local density theory, 664ff corrections to, 83, 341,598 simple metals, free-electron gas, 450ff self interactions, 597 total energy in, 15 unrestricted, 595ff Heat of atomization, see Cohesive energy Heat of solution semiconductors, 294ff, 322pr simple metals, 514ff transition metals, 578ff Heavy-fermion systems, 640 Heitler-London scheme, 594 Heme group, 775ff Heterojunctions, 294, 738ff Hexagonal close-packed structure , 437 Higher-order susceptibility, 152ff, 158, 178pr High-Tc superconductors, 704ff Holes in semiconductors, 226 band shapes, 237ff dynamics, 236 effective masses, 229ff light and heavy, 230 Hiickel Theory, see Extended Hiickel Theory Hund-Mulliken-Bloch scheme, 593 Hund's Rule, 47, 587, 613, 680 Hybrid states d-states with free-electron states, 43, 531, 535ff, 563ff, 598 f-states with free-electron states, 602ff figure illustrating sp-hybrids, 28, 31 silicon dioxide, 40 sp-'-hybrids, 57ff hybrid energy, defined, 59 table of hybrid energies, 9 sp^-hybrids, graphite, 105pr, 110 sp-hybrids, 27ff Hydrogen systems central hydrides, 781 heme group, 775ff hydrocarbons, 783 molecule, 780 shared-hydrogen bonding, 783 Impurities semiconductors heat of solution, 294ff impurity states, 307ff lattice distortions, 296ff, 322pr relaxation around, 297 transition metal, 745 simple metals heats of solution, 514ff relaxation around, 529pr Independent-Ion Model, 36, 326ff Indirect-gap semiconductors, 224 deformation potentials, 263 Inert-gas solids, 761 Infra-red absorption, 175ff Insulators, see Ionic crystals metal-insulator transition, 670 Interatomic distance, see Bond length Interatomic interactions, see Overlap repulsion, see Force constants actinides, 624 ionic crystals, 344 rare earths, 617ff semiconductors, 79 simple metals, 489ff, 495ff transition metals, 582ff unphysical terms, 496, 583 Interatomic metallization, 118ff carbyne, 141pr Interfaces in solids, 738 Internal displacements, semiconductors, 113ff dielectric properties, 161ff piezoelectricity, 168 Interstitials in semiconductors, 317ff Ionic crystals, 324ff basic electronic structure, 36, 324 Born model, 339 bulk modulus, 351, 352pr, 363ff cohesive energy, 336, 363 covalent terms in the energy, 344 Coulomb effects in bonding, 372ff dielectric properties, 379ff effective ionic charges, 345, 389ff E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Subject Index 833 elastic constants, 366ff coulomb corrections, 375ff energy bands, 345ff energy gap, 333ff enhancement, 34Iff Griineisen constant ,351, 365 independent-ion model, 326ff lattice spacing (bond length), 330, 361ff overlap repulsion, 350, 354ff polarizable ions, 380 second-neighbor interactions, 358 static dielectric constant, 395ff structure, 329 surfaces, 50, 716, 736 vibrational modes, 369ff tonicity 142, 143 Ionization potentials, 10, 676 central hydrides, 782 inert-gas atoms, 762 Ions, from theoretical alchemy, 35 Jahn-Teller distortion, jj coupling, 610 Jones Zone, 508 314 Kohn effect, 487 Kondo effect, 634 Koopmans' Theorem, 327 kp method,230 Lande g-factor, 613 Langevan term in magnetic susceptibility, 159 Lanthenides, see f-shell metals, see Rare earths Lattice distance semiconductors, insulators, see Bond length simple metals, see Nearest-neighbor distance transition metals, see Atomic sphere radius Lattice distortions, see also Impurities in perovskites, 702 Lattice vibrations See Phonons, see Vibrational frequencies Lattice wavenumbers, 181 LDA, see Local Density Approximation LEED, 715 Lennard-Jones interaction, 67, 767ff Lindhard dielectric function, 462, 485 Linear Combination of Atomic Orbitals, 11 Li2 , 11-16, 51pr, 52pr Linear thermal expansion, see Thermal expansion Liquids silicon, 35 simple metal, 504ff Local Density Approximation, see also Hartree-Fock, 5, 194, 354ff Local-field effects, 152, 387ff Localization of electrons, see Correlated states Local moments (magnetic), 47, 598 rare earths, 613ff Local orbitals (Wannier functions), 213 Lone pairs, 401, 782 Local pseudopotentials, 445, 533, 540 Long-range forces, 104 semiconductors, 131ff Low Energy Electron Diffraction, 715 LS coupling, 609, 610 actinides, 632 beyond for Am, 633 Lyddane-Sachs-Teller relation, 165 Madelung energy Born model of ionic crystals, 339 constant, table, 331 energy, ionic crystals, 329ff liquids, 506 perovskite crystals, 701ff Madelung potential, 82 shear-constant predictions, 367, 375 simple metals, 449ff surfaces, 716 vibrational frequencies, metals, 487 Magnesium telluride, 372 Magnetic breakdown, 235,473 Magnetic deflection of electrons, 463 Magnetic metals, 586ff rare earths, 614 Magnetic moments, 590, 591 Lande formula, 613 Stoner enhancement, 630 Magnetic susceptibility actinides, table, 630 ferromagnets, 590, 591 Pauli paramagnetic, 128-130 semiconductors, 158ff transition metals, 554 plot, 631 Van Vleck paramagnetic Am, 633, 634 semiconductors, 159, 160 Many-body theory, see Correlation energy, multiatom forces Matching conditions, interfaces, 739ff, 741ff Matching free-electron and tight-binding bands one dimension, 19 semiconductors, 192ff Matrix elements between d-states, 542ff between f-states, 602 between p- and d-states, 48, 642ff, 697 between p- and f-states, 642ff between p-states, 23, 24, 646, 655 between s- and d-states, 697 between s- and p-states, 22, 23, 24 between s-states, 22, 23, 24 decomposition of, 23, 24 distant neighbors, 191 from free-electron fit, 19, 192ff gradient, and of r, 220 mathematics of, 73 meaning, 18 phonons in simple metals, 476ff optical electric fields, 219,248 size of neglected, 52pr Slater-Koster tables with V//'m j 544ff Memory effects, glasses, 800ff Metal-induced gap states, 744 Metal-insulator transition, 670 Metallic energy, semiconductors, table, 60 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

834 Subject Index Metallicity, 64 effective-mass effects, 228 effects on bands, 187,223 Metallization, 64,75ff alloys, effects in, 301 bond length, effect on, 85 charge redistribution, 106pr dielectric susceptibility, effect on, 149ff force constant, effect on, 87 Griineisen constant, effect on, 91 interatomic, 118ff carbyne, 141pr moments method, 98 silicon dioxide, 407, 411 structure, effect on, 100 Metals, see Simple metals and Transition metals simple, 434ff simplest case, 16, 750pr, 751pr surfaces, 50, 716ff MgS, two structures, 35 Molecular orbitals, 1 Iff Molten solids, see Liquids Moments method, 93ff, 578 need for high moments, 138 Muffin-tin potential, 531 figure, 536 Multi-atom forces, 496,584, 585, 586 Multicenter bonds, 754ff Multiplets rare-earth atoms, 613 actinides, 632 NaCl, see Ionic crystals basic electronic structure, 36 Nearest-neighbor distance alloys, simple metals, 523 empty-core radius from, 493 prediction, simple metals, 751pr semiconductors, see Bond length table, ionic crystals, 330 table, metals, 438 transition metals, see Atomic sphere radius Negative energy gaps, 239,240 Negative-f center, 322, 733 Nesting of Fermi surfaces, 552 Neutrality levels in semiconductors, 744 Neutrality of atoms in solids, 69, 70 Niobates, 692 Nitrides, see Ionic crystals see Transition-metals (compounds) f-shell metals, 680ff Nitrogen molecule, 24ff, 101 Noble gases, 101,761ff Noble-metal halides, see Ionic crystals susceptibility, 384 Nonbonding bands, 345, 650, 688 Nonorthogonality, see Overlap interaction electron-phonon interaction, 256, 262ff Normalization, 3 of sp-'-hybrids, 58 02, 52pr One-electron approximation, 5 Operators 3 Optical absorption, 248 f-shell metals, 635 formulae, 251 spectrum, 217ff, 248ff threshold, 253pr Optical dielectric constant, see Dielectric susceptibility Optical matrix elements, 219, 226ff, 246ff. 253pr Optical threshold, semiconductors, 216ff, 221 Optical vibrational modes, 126ff electron-phonon interaction, 279 fluorite, 378pr ionic crystals, 369ff silicon, 141pr longitudinal-transverse splitting, 165 table of frequencies, semiconductors, 211 Orbital Correction Method, 764, 782 Orthogonality, 4 of many-electron states, 598 of sp^-hybrids, 58 Orthogonalized Plane Waves, 445,532ff Oscillatory interactions, see Friedel oscillations Overlap interaction Bechstedt from, 67ff d-states, 568, 569, 582 f-states, 604 general /, 606 effect on internal displacements, 117 effect on photothresholds, 728 ionic crystals, 350, 354ff, 360 metals, 41 multicenter bonds, 755ff origin of, 15 p- and d-states, 663 semiconductors, 65ff variation as 1/d4 , 16,66, 117 Oxyanions, 425ff, 769 Packing fractions, 481pr Paramagnetic susceptibility See Magnetic susceptibility Paramagnons, 712 pd-coupling, 47, 642ff Peierls instability, 708ff, 733 Peripheral States, 191 effective mass effects, 232 Periodic boundary conditions, 17, 181 Periodic table, see Solid-State Table origin of periodicity, 40 Perovskites, 692ff Perturbation theory ionic compounds, 343ff metallization of bonds, 75ff second-order, 37,38 simple metal pseudopotentials, 456 time-dependent, 38 Phonons, 269 spectra, see Vibrational frequencies Phosphates, 425ff Phosphorus, 101 Photothresholds, 50 metals, see Work functions semiconductors, 727 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Subject Index 835 Pi-bonded chain model, 733 Pi-bonding graphite, 770ff heme group, 775ff molecules, 24 Pi-states, 22, 770ff Piezoelectric effect, 167ff, 278,279,421 Planck's Constant, 2 Plane waves, 2 Plasma frequency semiconductors, 290 Plasma oscillations 289,290 Poisson's ratio, simple metals, 498, 499 Polar energy, 6Iff ionic crystals, 359 perovskites, 695 pseudopotentials, related to, 512, 513 semiconductors, table, 60 silicon dioxide, 405 transition-metal compounds, 656 Polar bonds, semiconductors, 34 Polar molecules, 30 Polarity effect on bands, 187 effect on lattice vibrations, 128ff effect on masses, 228 semiconductors, 62 table for semiconductors, 60 Polarizable ions, 380, 765 Polarons, 210ff Primitive cells, 56, 180 Primitive lattice wavenumbers, 181 Primitive translations, 180 Promotion energy actinides, 619 rare earths, 614 semiconductors, 70-73 transition-metal oxides, 648, 649 Pseudopotentials, 39,445ff, 532ff covalent crystals, 508 empty-core, 39,445ff empty-core radii fit to equilibrium spacing, 493, 571, 617 rare earths, table, 617 simple metals, table, 453 transition metals, table, 539, 574 form factors, 456 illustrative figure, 40 local approximation, 533 OPW formulation, 532 overlap repulsion from, 67 real-space plot, 463 screening, 456ff simple metals, 444ff transition-metal, 532ff Pseudowavefunction, 39, 40, 532 p-states, 6,7,482pr p-state radius, 644 Pyrite structure, 430 Quantization, 5 of angular momentum, 5 Quantum mechanics, Iff Quasiparticles, 291, 434 Quenching, orbital moments, 591 Radial distribution function, 504 Radial force constant, see Force constant Radial Schroedinger Equation, 446, 481,482 Radiationless recombination, 321 Rare earths, see also f-shell metals cohesion, 614ff compounds, 680ff electronic structure, 612ff empty-core pseudopotentials, 617 multiplets for atoms, 613 volume-dependent energy, 616 Reconstruction of semiconductor surfaces, 50, 715, 73 Iff Reduced mass, 129, 130, 165, 370, 378 Refractive index, 147 Si02 , 419 see also Dielectric susceptibility Rehybridization, 110, 114 Relaxation dielectric, 793ff elastic, 797, 803ff near impurities, 297, 298, 322pr rate, see Scattering Renormalized-atom approach, 562 Resistivity, see Scattering 358ff, Resonant bonds, 51, 347, 772, 773 Resonant response, 175ff Rigid-band model, 554 Rigid-hybrid model, 114ff for optical-mode vibrations, 141pr Rock salt, see Ionic crystals structure, 329 Ruderman-Kittel interaction, 613 Russell-Saunders coupling, 610,632, 633 Rutile, 688 s-states,6,7 sp-hybrids, see Hybrid states Scattering, see Electron scattering Schottky barrier, 747 Schroedinger Equation, 4 radial, 446,481, 482 Screening, 287ff Debye-Hiickel, 289 Energy-Wavenumber Characteristic, 485 Fermi-Thomas, 289, 457ff, 485 interatomic interactions, simple metals, 491 pseudopotentials in simple metals, 456 quantum, 462,463, 485 Screw-axis symmetry, 56, 125, 190, 276 Second moment of bands, 94ff Friedel Model, 560ff Second-neighbor interactions, ionic crystals, 558 Second-order susceptibility, 152ff Second-neighbor coupling, 20, 558 Selenium, 101, 752-754 Self-Interaction Corrections, 597ff Semiconductors adsorption of atoms, 749ff alloys, 294ff, 322pr ball-and-stick model for forces, 137 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

836 Subject Index bond length table, 60 trends, 85ff Bond-Orbital Approximation, 70ff bulk modulus, 87ff cohesive energy, 70ff Coulomb effects, 69 covalency, 63 crystal structure, 53ff dangling hybrids, 314 defects, 313ff dielectric function, 289,459 dielectric properties, 142ff diffusion, 322 direct and indirect gaps, 224 d-state role, 672ff effective masses, 226ff elastic constants, 108ff electron-phonon interaction, 255ff electrooptic effect, 174 energy bands, 179ff full bands, figure, 204, 205 energy gap, 64 essential electronic structure, 32, 33 force constants, 86 models, 13 Iff graphitic distortion, 110, 113ff Griineisen constant, 89ff impurity states, 307 infra-red absorption, 175ff interfaces, 738ff interfaces with metals, 747 internal displacements, 113ff, 161ff ionicity, 142, 143 long-range forces, 134 Madelung potential, 82 metallic energy, 63 parameters for electronic structure, 60 polar, 34, 6Iff polarity, 62 polarons, 210ff promotion energy, 70-73 pseudopotential theory for, 508ff reconstruction, 50, 715, 731ff scattering of electrons alloys, 304ff electron-phonon, 290ff surfaces, 49, 50 energy, 715ff reconstruction, 715, 731ff transverse charge, 16Iff twist distortion, 111 valence-band maximum, 214ff, 240ff vibrational modes, 120ff optical mode frequency table, 211 summary, 130 volume dependence of energy, 84ff Semimetals, 771 Shear constants, see Elastic constants Shell model (interatomic interaction), 132 Shockley-Read recombination (radiationless), 321 Shockley surface states, 751 Sigma states, 22 Silicon, see Semiconductors liquid, 35 vibration spectrum (figure), 124 Silicon dioxide, 399ff angular forces, 41 Iff cohesive energy, 406ff crystal structure, 400ff dielectric properties, 418ff elasticity, 414ff energy bands, 42Iff force constant, 41 Off transverse charge, 419 summary of study, 424 vibrational frequencies, 417 Silicon diphosphide, 430ff Simple metals alloys, 513ff bonding properties, 483ff bulk modulus, 443,494, 496 cohesive energy, 440ff crystal structures, 435ff elastic constants, 488 electronic structure, history, 434 free-electron energy, 449ff Griineisen constant, 499, 500 interatomic interactions, 490 interfaces with semiconductors, 747 liquid metals, 504ff Madelung energy, 450 surface energy, 716ff vibrational frequencies, 483ff, 500ff work functions, 729, 730 SiC>2, see Silicon dioxide Skewness, semiconductors, 65 Slater-Koster tables, 546 Slater-Pauling Curve 590,591 Soft modes, 372 Solid-State Table, at end of book for organizing solids, 34 Sound,speed semiconductors, 125 simple metals 483ff, 500ff Specific heat actinides, 628ff table, 630 europium, 635 glasses, 790 transition metals, 554 plot, 631 Spherical Bessel functions, 537, 762 Spherical harmonics, 6, 762, 774 sp-hybrids, see Hybrids Special points, in the BZ, 348ff, 709ff Spin-bag, cuprates, 712 Spin-density wave, 709 Spin-orbit coupling, 199ff effect on deformation potentials, 267ff effect on magnetic moments, 590 f-shell metals, 607, 608ff, 632 matrix elements, 200 strain-layer superlattices, 747 table for actinides, 605 table for semiconductors, 201 valence-band splitting, 201ff, 240ff Stacking fault, 489 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

Subject Index Static dielectric susceptibility ionic crystals, 395ff semiconductors table, 211 theory, 165ff silicon dioxide, 420 Static effective charge, see Effective charge Stoichiometry, 401 Strains, elastic, 108ff effects on dielectric properties, 170ff Strain-layer superlattices, 745ff Structure, see Crystal structure Structure factors, 456 liquids, 504ff phonons, 476 Subbands, for thin layers, 719 Sulfates, 425ff Sulfur, 101,752-754 Supercell calculations, 319 Superconductivity, 481,71 Iff, 774 Surfaces, 49, 714ff adsorption of atoms on, 749ff interaction between, 723 Surface energies ionic crystals, 716 semiconductors, 715 simple metals, 716ff Surface states, 750, 751 Susceptibility, see Dielectric susceptibility and Magnetic susceptibility Symmetry arguments for energy bands, 189, 787 broken, 595 ignoring to advantage, 760, 777 implications for deformation potentials, 255 impurity states, use for, 309 lack of in glasses, 787, 788 operations, 154 optical matrix elements, 227, 228 screw-axis, 55, 125, 190 Tamm states, 751 Tellurium, 101, 752-754 Ten-electron compounds, see Ionic crystals susceptibility, 385, 398ff Term values (atomic), 7 Hartree-Fock vs. ionization potentials, 10, 676 Hartree-Fock vs. LDA, 195, 675, 676 relativistic, 60 table for d-states, 645, 674, 695 table for f-states (actinides), 683 table for s- and p-states, 9 Thallium arsenic selenide, 429, 769 Theoretical alchemy, 34 applied to H2 and the central hydrides, 51, 780ff ionic compounds, 328 semiconductors, 34 semiconductor surfaces, 734, 735 Thermal expansion coefficient, 92 See also Griineisen constant Thomas-Fermi theory, 457ff, see Fermi-Thomas approximation Tight-Binding Method, 12, 16ff Titanates, 692 Transition-metals, 530ff alloys, 578ff atomic series, 8, 10 bulk modulus, 574, 575 clusters, 591 cohesion, 569 compounds, 47,48, 641ff bulk modulus, 667 cohesion, 647, 667 correlation energy, 668 cuprates, 704ff dioxides, 688 energy bands, 652ff energy gap, 647 interfaces with semiconductors, 747 metal-insulator transition, 670 octet compounds, 647 parameters for, 642ff tables, 644, 645, 660, 661 perovskites, trioxides, 692ff summary of electronic structure, 652 core radii, 539, 573, 574 density of states, 552ff elastic constants, 584ff electronic properties 554, 631 electronic structure of metal, 45 energy bands, 545ff Fermi surface and density of states, 550ff ferromagnetism, 586ff Griineisen constant, 575, 576 impurity levels in semiconductors, 745 interatomic interactions, 582ff magnetic susceptibility, 631 Nb3Sn, 592pr parameters for table, 539 pseudopotential, 532 local approximation, 541 specific heat, 631 structure determination, 576ff volume-dependent energy, 57 Iff Transition rates, 38, 39, see also Golden Rule a Electron scattering Translational symmetry, 57, 787ff Transverse charge fluorite, 398pr ionic crystals, 392ff table, 391 semiconductors, 161ff silicon dioxide, 419 Tunneling, in glasses, 791ff Effect of temperature, 805 Twist distortion of semiconductors, 11 Iff Type-Il band line-up, 744 U- values defined, 10 d-states, 47, 539 f-states, 605 table, s,p-states, 9 Ungerade symmetry, 26 Unitary matrices, 73, 95 United-atom model, 780 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

838 Subject Index Units, e2 and (i ^/m, 2 Universal tight-binding parameters, 24, 194 Unrestricted Hartree-Fock, 595ff Vacancy semiconductors, 314ff simple metals, 489 Vacuum level, 215 Valence band, 64 maximum, formula, 215 maximum, table, 215 spin-orbit splitting, 201ff, 240ff Valence force fields, see Force constants Van der Waals interaction, 354, 761,765ff Van Vleck term in magnetic susceptibility americium, 633, 634 semiconductors, 159,160 Variational calculation for tight-binding states, 17 in deriving Hartree-Fock, 5 Vegard's Law, 298, 523 actinide alloys, 638, 639 Vibrational frequencies, see also Optical vibrational modes cuprates, 711,713pr one-dimensional chain, 121ff semiconductors, 120ff summarized, 130 silicon dioxide, 417ff simple metals, 486ff, 500ff, 529pr Virial Theorem applied to d-states, 43 inert-gas solid repulsions, 762 ionic repulsions, 354 semiconductors repulsions, 66 Vitreous silica, 400, 403, see also Silicon dioxide, see Glasses Virtual crystal, 304 Volume-dependence of energy actinide compounds, 682ff actinides, 619ff ionic crystals, 350ff, 361ff, 374ff rare earths, 616ff semiconductors, 84 simple metals, 492ff transition-metal compounds, 661ff transition metals, 57Iff Wannier functions, 213 Wavefunction, 1 for semiconductor bands, 198 Wavenumber, k , 2, 18 lattice, 183 solids, 180ff Wigner-Seitz sphere, 554 Work functions, 40 metals, 729, 730 semiconductors, 728, see also Photothreshold Wurtzite structure, 57 semiconductors with structure, 60 Zen's law, 523, 580 Zincblende structure, 53ff E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

This page is intentionally left blank E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

= -1.32 Simple Compounds _£_ md2 ft2 <*po = i " - p V PP° ~ 2 2 2 ^ fl2 Vp pjt =-0.63-^p Semiconductors 1 .42 • % V2 = 3.22 md2 V3 = £h+ - £h Transition Metals -45 f? r£ n md5 30 Prd3 Vddo Vddn = VddS* K md5 -15 ft rg3 2" md5 Transition-Metal Compounds 5V75 fi2 Jr~r~j? 2K mS Vpdo = VpdK - '2K mS Simple Metals: 2 _ 4e2 kjmi * 10 4-iiZe2 cosqrc v "" a0 ( ^+ q 2 ) V(d): Z2 e2 cosh2 Krc e K d Note: ft = 7.62 eV-A2 e2 = 14.4 eV-A Transition Metals z $ eV « eV UdeV r 0 A rd A At.Wt e t a l s E 5 D3 Sc21 -5.71 -9.35 5.3 1.81 1.163 44.96 Y 39 -5.33 -6.80 1.9 1.99 1.602 88.91 Lu71 -5.42 -6.63 2.0 1..92 1.603 175.0 D4 Ti22 -6.04 -11.05 5.4 1.61 1.029 47.90 Zr40 -5.67 -8.46 2.4 1.77 1.415 91.22 Hf72 -5.71 -8.14 2.8 1.75 1.455 178.5 D5 V 23 -6.33 -12.54 5.3 1.49 0.934 50.94 Nb41 -5.95 -9.98 2.7 1.62 1.328 92.91 Ta73 -5.97 -9.57 3.0 1.62 1.346 180.9 D6 Cr24 -6.59 -13.88 5.1 1.42 0.939 52.00 Mo 42 -6.19 -11.49 3.0 1.55 1.231 95.94 W 74 -6.19 -10.97 3.1 1.56 1.268 183.8 D7 Mn25 -6.84 -15.27 5.6 1.43 0.799 54.94 Tc43 -6.39 -13.08 3.4 1.50 1.109 (99) Re 75 -6.38 -12.35 3.2 1.52 1.201 186.0 D8 Fe26 -7.08 -16.54 5.9 1.41 0.744 55.85 Ru44 -6.58 -14.61 3.7 1.48 1.083 101.1 Os76 -6.56 -13.74 3.4 1.49 1.142 190.2 D9 CQ 27 -7.31 -17.77 6.3 1.39 0.696 58.93 Rh45 -6.75 -16.16 4.0 1.49 1.020 102.9 Ir77 -6.71 -15.12 3.5 1.50 1.085 192.2 D10 Ni28 -7.54 -18.97 6.5 1.38 0.652 58.71 Pd46 -6.91 -17.70 4.3 1.52 1.008 106.4 Pt78 -6.85 -16.47 3.5 1.53 1.069 195.0 Dll Cu29 -7.72* -20.26 6.9 1.41 0.688 63.54 AE47 -7.05* -19.23 4.6 1.59 0.889 107.9 Au 79 -6.98* -17.78 3.6 1.59 1.007 197.0 •a 1 S ,*! 4 •1 *For d 9 5 s 1 5 E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .

The Solid-State Table VIII IA IIA IB T r a n s i t i o n m e t a l s 7 es e V Epe V U eV r o\ rc A At.Wt. Cu29 -6.49 -3.31 7.07 1.41 63.54 A f 4 7 -5.99 -3.29 6.34 1.60 107 9 An 79 -6.01 -3.31 6.75 1.59 197.0 IIB BIB IV V VI VII Be 4 -8.42 -5.81 10.25 1.25 0.58 9.01 Mg i: -6.89 -3.79 7.28 1.77 0.74 24.31 Zn 30 -7.96 -3.98 7.83 1.53 0.59 65.37 Cd 48 -7.21 -3.89 6.95 1.73 0.65 112.4 Hg 8f -7.10 -3.83 7.33 1.77 0.66 200.6 B 5 -13.46 -8.43 10.26 10.81 Al 13 -10.71 -5.71 6.63 1.58 0.61 26.98 Ga31 -11.55 -5.67 . 6.61 1.67 0.59 69.72 In 49 -10.14 -5.37 6.00 1.84 0.63 114.8 Tl 81 -9.83 -5.24 6.30 1.89 0.60 204.4 C 6 -19.38 -11.07 11.76 1.54d 6.59& 12.01 Si 14 -14.79 -7.59 7.64 2.35d 13.7& 28.09 Ge 32 -15.16 -7.33 7.51 2.44d 14.4& 72.59 Sn 50 -13.04 -6.76 6.73 2.80d 0.59 118.7 Pb 82 -12.49 -6.53 7.03 1.93 0.57 207.2 N 7 -26.22 -13.84 13.15 5.29& 14.01 P 15 -19.22 -9.54 8.57 11.4& 30.97 As 33 -18.92 -8.98 8.31 13.2& 74.92 Sb 51 -16.03 -8.14 7.39 16.8& 121.8 Bi 83 -15.19 -7.79 7.68 18.9& 209.0 O 8 -34.02 -16.77 14.47 4.41& 16.00 S 16 -24.02 -11.60 9.45 10.1& 32.06 Se 34 -22.86 -10.68 9.07 12.1& 78.96 Te 52 -19.12 -9.54 8.00 15.9& 127.6 Po 84 -17.97 -9.05 8.28 17.9 210 F 9 -42.79 -19.87 15.75 19.00 CI 17 -29.20 -13.78 10.30 35.45 Br 35 -27.01 -12.44 9.78 79.91 I 53 -22.34 -10.97 8.58 126.9 At 8< -20.83 -10.34 8.85 210 He 2 -24.98 4. Ne 10 -52.53 -23.14 15.00 20.18 A 18 -34.76 -16.08 11.12 39.95 Kr 36 -31.37 -14.26 10.48 83.80 Xe 54 -25.70 -12.44 9.13 131.3 Rn 8( -23.78 -11.65 9.39 222 T.i 3 -5.34 8.17 1.72 0.92 fi94 N a i l -4.96 6.17 2.08 0.96 22.99 K 19 -4.01 5.56 2.57 1.20 39.10 Rb37 -3.75 5.02 2.75 1.38 85,47 Cs55 -3.37 5.05 2.97 1.55 1329 Fr 87 -3.21 4.93 223 Ca20 -5.32 6.40 2.18 0.90 40.08 Sr 38 -4.86 5.71 2.25 1.14 87.62 Ba 56 -4.29 5.70 2.47 1.60 137 3 Ra88 -4.05 5.54 226 ><© i. o> O. « • S U E JS &: p-state radius, d: nearest-neighbor distance in tetrahedral structure. E l e m e n t a r y E l e c t r o n i c S t r u c t u r e D o w n l o a d e d f r o m w w w . w o r l d s c i e n t i f i c . c o m b y 1 6 9 . 2 3 0 . 2 4 3 . 2 5 2 o n 1 2 / 1 1 / 1 4 . F o r p e r s o n a l u s e o n l y .