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Electronic States and Structural Properties of Deep Centers in Semiconductors

  • G. B. Bachelet
Part of the Physics of Solids and Liquids book series (PSLI)

Abstract

Ever since the invention of the transistor in 1947, crystalline semiconductors have played a key role in the development of solid-state devices.(1) Our information age, with the demanding goals of higher logic-circuit density, shorter switching times, and high-capacity digital transmission systems, crucially relies on progress in the physics of semiconductors.(2–4) Supported and stimulated by the development of forefront technologies, basic research continues to blossom on this branch of materials science, in a unique interplay between pure and applied physics.(5)

Keywords

Perfect Crystal Dangling Bond Antibonding Orbital Deep Center Foreign Atom 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. 1.
    T. S. Moss, series ed. Handbook on Semiconductors, Vol. 4, Device Physics (C. Hilsum, ed.), North-Holland Publishing Company, Amsterdam (1982).Google Scholar
  2. 2.
    C. L. Seitz and J. Matisoo, Physics Today, p. 38 (May, 1984).Google Scholar
  3. 3.
    W. T. Tsang, Scientific American, p. 126 (November, 1984).Google Scholar
  4. 4.
    L. M. Branscomb, Science 215, 755 (1982); C. V. Shank and D. H. Auston, ibid., p. 797; J. Walsh, ibid., p. 825; J. S. Mayo, ibid., p. 831 (the entire issue is devoted to computers and electronics).ADSCrossRefGoogle Scholar
  5. 5.
    V. Narayanamurti, Physics Today, p. 24 (October, 1984).Google Scholar
  6. 6.
    T. S. Moss, series ed., Handbook on Semiconductors, Vol. 3, Materials Properties and Preparation (S. P. Keller, ed.), North-Holland Publishing Company, Amsterdam (1980).Google Scholar
  7. 7.
    Proceedings of the 13th International Conference on Defects in Semiconductors, Coronado, 1984 (L. C. Kimerling and J. M. Parsey, eds.), Metallurgical Society AIME, N. Y. (1985).Google Scholar
  8. 8.
    S. T. Pantelides, ed., Deep Centers in Semiconductors, Gordon and Breach, N.Y. (1986).Google Scholar
  9. 9.
    S. T. Pantelides, Rev. Mod. Phys. 50, 797 (1978).ADSCrossRefGoogle Scholar
  10. 10.
    M. Altarelli and F. Bassani, in: Handbook on Semiconductors (T. S. Moss, series ed.), Vol. 1, Band Theory and Transport Properties (W. Paul, ed.), p. 269, North-Holland Publishing Company, Amsterdam (1982); J. M. Baranowski, M. Grynberg, and S. Porowski, ibid., p. 323.Google Scholar
  11. 11.
    M. Schlüter, in: Highlights of Condensed Matter Theory (F. Bassani, F. Fumi, and M. P. Tosi, eds.), Proceedings of the International School of Physics “Enrico Fermi,” Course 89, Societa’ Italiana di Fisica, Bologna (1985).Google Scholar
  12. 12.
    P. W. Anderson, Phys. Rev. 109, 1492 (1958); T. Takemori and H. Kamimura, Adv. Phys. (to appear);ADSCrossRefGoogle Scholar
  13. 12.
    H. Kamimura, this book, Chapter 8; G. A. Thomas, M. Capizzi, F. DeRosa, R. N. Bhatt, and T. M. Rice, Phys. Rev. B 23, 5742 (1981).Google Scholar
  14. 13.
    G. A. Baraff, E. O. Kane, and M. Schlüter, Phys. Rev. B 21, 5662 (1980);ADSCrossRefGoogle Scholar
  15. 13a.
    G. D. Watkins, Negative-U properties for defects in solids, in: Festkörperprobleme XXIV (P. Grosse, ed.), Vieweg, Braunschweig (1984).Google Scholar
  16. 14.
    J. C. Bourgoin and J. W. Corbett, Phys. Lett. 38A, 135 (1972); Inst. Phys. Conf. Ser. No. 23, p. 149 (1975); Radiation Effects 36, 157 (1978).CrossRefGoogle Scholar
  17. 15.
    P. M. Petroff, Semiconductors and Insulators 5, 307 (1983); G. D. Watkins, A. P. Chatterjee, R. D. Harris, and J. R. Troxell, ibid., p. 321 (these papers are part of a special issue devoted to recombination-induced defect formation in crystals).Google Scholar
  18. 16.
    G. A. Baraff, M. Schlüter, and G. Allan, Phys. Rev. Lett. 50, 739 (1983).ADSCrossRefGoogle Scholar
  19. 17.
    P. Boguslawski, G. Papp, and A. Baldereschi, Solid State Commun. 52, 155 (1984).ADSCrossRefGoogle Scholar
  20. 18.
    Y. Bar-Yam and J. D. Joannopoulos, Phys. Rev. Lett. 52, 1129 (1984).ADSCrossRefGoogle Scholar
  21. 19.
    R. Car, P. J. Kelly, A. Oshiyama, and S. T. Pantelides, Phys. Rev. Lett. 52, 1814 (1984).ADSCrossRefGoogle Scholar
  22. 20.
    R. Car, P. J. Kelly, A. Oshiyama, and S. T. Pantelides, Phys. Rev. Lett. 54, 360 (1985).ADSCrossRefGoogle Scholar
  23. 21.
    S. M. Sze, Physics of Semiconductor Devices, pp. 25ff., John Wiley and Sons, New York (1969);Google Scholar
  24. 21a.
    F. A. Trumbore, Bell System Tech. J. 39, 205 (1960).Google Scholar
  25. 22.
    F. Capasso, Proceedings of the 17th ICPS, Springer-Verlag, New York (1985), and references cited therein; F. Capasso, A. Y. Cho, K. Mohammed, and P. W. Foy, Appl Phys. Lett. 46, 664 (1985).ADSCrossRefGoogle Scholar
  26. 23.
    C. Kittel and A. H. Mitchell, Phys. Rev. 96, 1488 (1954);ADSCrossRefGoogle Scholar
  27. 23a.
    J. M. Luttinger and W. Kohn, Phys. Rev. 97, 869 (1955);ADSzbMATHCrossRefGoogle Scholar
  28. 23b.
    W. Kohn and J. M. Luttinger, Phys. Rev. 98, 915 (1955).ADSCrossRefGoogle Scholar
  29. 24.
    A. Baldereschi and N. O. Lipari, Phys. Rev. B 8, 2697 (1973);ADSCrossRefGoogle Scholar
  30. 24a.
    A. Baldereschi and N. O. Lipari, Phys. Rev. B 9, 1525 (1974); Proceedings of the 13th International Conference on the Physics of Semiconductors, Rome, 1976 (F. Fumi, ed.), p. 595, North-Holland Publishing Company, Amsterdam (1982).ADSCrossRefGoogle Scholar
  31. 25.
    J. Pollmann, Solid State Commun. 19, 361 (1976);ADSCrossRefGoogle Scholar
  32. 25a.
    N. O. Lipari and M. Altarelli, Solid State Commun. 33, 47 (1980).ADSCrossRefGoogle Scholar
  33. 26.
    R. Resta, this volume, Chapter 6.Google Scholar
  34. 27.
    L. Vina and M. Cardona, Phys. Rev. B 29, 6739 (1984);ADSCrossRefGoogle Scholar
  35. 27a.
    P. Becker and M. Scheffler, Acta Cryst. A40 (1984).Google Scholar
  36. 28.
    H. J. Oueisser, Festkörperprobleme XI (O. Madelung, ed.), Vieweg, Braunschweig (1971).Google Scholar
  37. 29.
    E. C. Titchmarsh, Eigenfunction Expansions Associated with Second-Order Differential Equations, Part Two, Chapter XXI, p. 290, Oxford University Press, Oxford (1958); W. Kohn, Phys. Rev. 115, 809 (1959).Google Scholar
  38. 30.
    V. Heine, Proc. Phys. Soc. 81, 300 (1963);ADSzbMATHCrossRefGoogle Scholar
  39. 30a.
    V. Heine, Surf Sci. 2, 1 (1964).ADSCrossRefGoogle Scholar
  40. 31.
    F. Bassani, G. Iadonisi, and B. Preziosi, Rep. Prog. Phys. 37, 1099 (1974).ADSCrossRefGoogle Scholar
  41. 32.
    D. V. Lang, J. Appl. Phys. 45, 3023 (1974); see also D. V. Lang in Ref. 8.ADSCrossRefGoogle Scholar
  42. 33.
    P. J. Dean, A. G. Culis, and A. M. White, Scientific American, p. 113 (November, 1984).Google Scholar
  43. 34.
    G. M. Martin, A. Mitonneau, and A. Mircea, Electron. Lett. 13, 191 (1977).CrossRefGoogle Scholar
  44. 35.
    G. D. Watkins, in: Radiation Damage in Semiconductors, p. 97, Academic Press, New York (1965);Google Scholar
  45. 35a.
    G. D. Watkins and F. S. Ham, Phys. Rev. B 1, 4071 (1970).ADSCrossRefGoogle Scholar
  46. 36.
    J. W. Corbett, R. L. Kleinhenz, and N. D. Wilsey, in: Defects in Semiconductors (J. Narayan and T. U. Tan, eds.), North-Holland Publishing Company, Amsterdam (1981).Google Scholar
  47. 37.
    U. Kaufmann and J. Schneider, Festkörperprobleme XX (J. Treusch, ed.), p. 87, Vieweg, Braunschweig (1980).Google Scholar
  48. 38.
    A. Chantre, G. Vincent, and D. Bois, Phys. Rev. B 23, 5335 (1981).ADSCrossRefGoogle Scholar
  49. 39.
    P. M. Mooney, J. Appl. Phys. 54, 208 (1983).ADSCrossRefGoogle Scholar
  50. 40.
    B. C. Cavenett, Adv. Phys. 30, 475 (1981) and references cited therein.ADSCrossRefGoogle Scholar
  51. 41.
    B. K. Meyer, J.-M. Spaeth, and M. Scheffler, Phys. Rev. Lett. 52, 851 (1984).ADSCrossRefGoogle Scholar
  52. 42.
    P. Vogl, Festkörperprobleme XXI (J. Treusch, ed.), p. 191, Vieweg, Braunschweig (1981).CrossRefGoogle Scholar
  53. 43.
    M. Scheffler, Festkörperprobleme XXII (P. Grosse, ed.), p. 115, Vieweg, Braunschweig (1982).CrossRefGoogle Scholar
  54. 44.
    M. Scheffler, J. P. Vigneron, and G. B. Bachelet, Phys. Rev. Lett. 24, 1765 (1982).ADSCrossRefGoogle Scholar
  55. 45.
    U. Kaufmann, J. Schneider, and A. Räuber, Appl. Phys. Lett. 29, 312 (1976).ADSCrossRefGoogle Scholar
  56. 46.
    R. J. Wagner, J. J. Krebs, G. H. Stauss, and A. M. White, Solid State Commun. 36, 15 (1980).ADSCrossRefGoogle Scholar
  57. 47.
    T. A. Kennedy and N. D. Wilsey, Appl. Phys. Lett. 44, 1089 (1984).ADSCrossRefGoogle Scholar
  58. 48.
    D. V. Lang, R. A. Logan, and L. C. Kimerling, Phys. Rev. B 15, 4874 (1977).ADSCrossRefGoogle Scholar
  59. 49.
    G. B. Bachelet, G. A. Baraff, and M. Schlüter, Phys. Rev. B 24, 915 (1981).ADSCrossRefGoogle Scholar
  60. 50.
    D. Pons and J. Bourgoin, Phys. Rev. Lett. 47, 1293 (1981).ADSCrossRefGoogle Scholar
  61. 51.
    T. A. Kennedy and N. D. Wilsey, Phys. Rev. Lett. 41, 977 (1978);ADSCrossRefGoogle Scholar
  62. 51a.
    T. A. Kennedy and N. D. Wilsey, Phys. Rev. B 23, 6585 (1981).ADSCrossRefGoogle Scholar
  63. 52.
    M. Scheffler, S. T. Pantelides, N. O. Lipari, and J. Bernholc, Phys. Rev. Lett. 47, 413 (1981).ADSCrossRefGoogle Scholar
  64. 53.
    T. A. Kennedy, N. D. Wilsey, J. J. Krebs, and G. H. Stauss, Phys. Rev. Lett. 50, 1281 (1983).ADSCrossRefGoogle Scholar
  65. 54.
    G. Jacucci, M. Toller, G. DeLorenzi, and C. P. Flynn, Phys. Rev. Lett. 52, 295 (1984);MathSciNetADSCrossRefGoogle Scholar
  66. 54a.
    G. DeLorenzi, C. P. Flynn, and G. Jacucci, Phys. Rev. B 30, 5430 (1984).ADSCrossRefGoogle Scholar
  67. 55.
    M. Altarelli and W. Hsu, Phys. Rev. Lett. 43, 1346 (1979).ADSCrossRefGoogle Scholar
  68. 56.
    L. Resca and R. Resta, Phys. Rev. Lett. 44, 1340 (1980).ADSCrossRefGoogle Scholar
  69. 57.
    M. Altarelli, Phys. Rev. Lett. 46, 205 (1981).ADSCrossRefGoogle Scholar
  70. 58.
    L. Resca, Phys. Rev. B 29, 866 (1984).ADSCrossRefGoogle Scholar
  71. 59.
    J. P. Vigneron and S. T. Pantelides (unpublished).Google Scholar
  72. 60.
    R. D. Graft, G. Grosso, G. Pastori Parravicini, and L. Resca, Solid State Commun. 51, 247 (1984).ADSCrossRefGoogle Scholar
  73. 61.
    J. E. Northrup, M. L. Cohen, J. R. Chelikowsky, J. Spence, and A. Olsen, Phys. Rev. 24, 4623 (1981);ADSCrossRefGoogle Scholar
  74. 61a.
    J. R. Chelikowsky, Phys. Rev. Lett. 49, 1569 (1982);ADSCrossRefGoogle Scholar
  75. 61b.
    D. P. DiVincenzo, O. L. Alerhand, M. Schlüter, and J. W. Wilkins, Phys. Rev. Lett. 56, 1925 (1986).ADSCrossRefGoogle Scholar
  76. 62.
    See, e.g., J. Phys. (Paris) Colloq. 40, No. 6 (1979).Google Scholar
  77. 63.
    See, e.g., J. Callaway, Quantum Theory of Solid State, Part B, Chapter 5, Impurities and Alloys, Academic Press, New York (1976).Google Scholar
  78. 64.
    See, e.g., Figure 1 of Ref. 42.Google Scholar
  79. 65.
    D. Singh and Y. P. Varshni, Phys. Rev. A 28, 2606 (1983).ADSCrossRefGoogle Scholar
  80. 66.
    G. Mukhopadhyay, Solid State Commun. 53, 47 (1985).ADSCrossRefGoogle Scholar
  81. 67.
    M. L. Cohen, Physics Today, p. 40 (July, 1979).Google Scholar
  82. 68.
    G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B 26, 4199 (1982).ADSCrossRefGoogle Scholar
  83. 69.
    J. C. Slater and G. F. Koster, Phys. Rev. 94, 1498 (1954).ADSzbMATHCrossRefGoogle Scholar
  84. 70.
    J. R. Reitz, Methods of the one-electron theory of solids, in: Solid State Physics (F. Seitz, D. Turnhbull, and H. Ehrenreich, eds.), Vol. 1, Academic Press, New York (1955).Google Scholar
  85. 71.
    J. M. Ziman, Principles of the Theory of Solids, Cambridge University Press, Cambridge (1969).Google Scholar
  86. 72.
    See, e.g., D. J. Chadi and M. L. Cohen, Phys. Stat. Sol. (b) 68, 405 (1975);ADSCrossRefGoogle Scholar
  87. 72a.
    See, e.g., D. J. Chadi and M. L. Cohen, Phys. Rev. B 16, 790 (1977);ADSCrossRefGoogle Scholar
  88. 72b.
    J. Bernholc and S. T. Pantelides, Phys. Rev. B 18, 1780 (1978);ADSCrossRefGoogle Scholar
  89. 72c.
    J. Pollmann and S. T. Pantelides, Phys. Rev. B 18, 5524 (1978); R. Haydock, in: Solid State Physics (F. Seitz, D. Turnbull, and H. Ehrenreich, eds.), Vol. 35, Academic Press, New York (1980).ADSCrossRefGoogle Scholar
  90. 73.
    O. K. Andersen and O. Jepsen, Phys. Rev. Lett. 53, 2571 (1984).ADSCrossRefGoogle Scholar
  91. 74.
    W. A. Harrison, Electronic Structure and the Properties of Solids, Freeman, San Francisco (1980).Google Scholar
  92. 75.
    F. Bassani and G. Pastori Parravicini, Electronic States and Optical Transitions in Solids, Pergamon Press, Oxford (1974).Google Scholar
  93. 76.
    H. P. Hjalmarson, P. Vogl, D. J. Wolford, and J. D. Dow, Phys. Rev. Lett. 44, 810 (1980); H. P. Hjalmarson, Ph.D. Thesis, University of Illinois (1979).ADSCrossRefGoogle Scholar
  94. 77.
    D. A. Papaconstantopoulos and E. N. Economou, Phys. Rev. B 72, 2903 (1980).ADSCrossRefGoogle Scholar
  95. 78.
    G. G. Hall, Phil. Mag. 43, 338 (1952).zbMATHGoogle Scholar
  96. 79.
    S. T. Pantelides and W. A. Harrison, Phys. Rev. B 11, 3006 (1975).ADSCrossRefGoogle Scholar
  97. 80.
    D. R. Hamann, Phys. Rev. Lett. 43, 662 (1979).ADSCrossRefGoogle Scholar
  98. 81.
    C. A. Coulson and M. J. Kearsley, Proc. R. Soc. London, Ser. A 241, 433 (1957);MathSciNetADSCrossRefGoogle Scholar
  99. 81a.
    see also M. Lannoo, thesis work, Ann. Phys. 3, 391 (1968).Google Scholar
  100. 82.
    G. A. Baraff and M. Schlüter, Phys. Rev. B 19, 4965 (1979).ADSCrossRefGoogle Scholar
  101. 83.
    A. R. Williams, P. J. Feibelman, and N. D. Lang, Phys. Rev. B 26, 5433 (1982).ADSCrossRefGoogle Scholar
  102. 84.
    M. D. Sturge, The Jahn-Teller effect, in: Solid State Physics (F. Seitz and D. Turnbull, eds.), Vol. 20, Academic Press, New York (1967).Google Scholar
  103. 85.
    See, e.g., G. D. Watkins, in: Radiation Defects and Damage in Semiconductors — 1972 (J. E. Whitehouse, ed.), p. 228, Institute of Physics, London (1973); see also M. Lannoo, Physica B 16, 63 (1983).Google Scholar
  104. 86.
    C. A. Coulson and F. P. Larkins, J. Phys. Chem. Solids 32, 2245 (1971).ADSCrossRefGoogle Scholar
  105. 87.
    G. B. Bachelet, G. A. Baraff, and M. Schlüter, Phys. Rev. B 24, 4736 (1981).ADSCrossRefGoogle Scholar
  106. 88.
    J. Bernholc, N. O. Lipari, and S. T. Pantelides, Phys. Rev. B 21, 3545 (1980).ADSCrossRefGoogle Scholar
  107. 89.
    M. Lannoo, G. A. Baraflf, and M. Schlüter, Phys. Rev. B 24, 955 (1981).ADSCrossRefGoogle Scholar
  108. 90.
    Ref. 87. The neutral charge state was considered.Google Scholar
  109. 91.
    W. V. Smith, P. P. Sorokin, I. L. Gelles, and G. J. Lasker, Phys. Rev. 115, 1546 (1959).ADSCrossRefGoogle Scholar
  110. 92.
    R. P. Messmer and G. D. Watkins, Phys. Rev. B 7, 2568 (1973).ADSCrossRefGoogle Scholar
  111. 93.
    M. Astier, N. Pottier, and J. C. Bourgoin, Phys. Rev. B 19, 5265 (1979).ADSCrossRefGoogle Scholar
  112. 94.
    K. L. Brower, Phys. Rev. Lett. 44, 1627 (1980).ADSCrossRefGoogle Scholar
  113. 95.
    P. Pecheur, E. Kauffer, and M. Gerl, Inst. Phys. Conf. Ser. No. 46, p. 174 (1979).Google Scholar
  114. 96.
    J. van der Rest and P. Pecheur, Physica B 116, 121 (1983).CrossRefGoogle Scholar
  115. 97.
    M. Lannoo, Phys. Rev. B 25, 2987 (1982).ADSCrossRefGoogle Scholar
  116. 98.
    C. A. J. Ammerlaan and E. A. Burgemeister, Phys. Rev. Lett. 47, 954 (1981).ADSCrossRefGoogle Scholar
  117. 99.
    K. L. Brower, Phys. Rev. B 26, 6040 (1982).ADSCrossRefGoogle Scholar
  118. 100.
    G. A. Baraflf, E. O. Kane, and M. Schlüter, Phys. Rev. B 21, 3563 (1980).ADSCrossRefGoogle Scholar
  119. 101.
    See, e.g., Physics of Color Centers (W. B. Fowler, ed.), Academic Press, New York (1968).Google Scholar
  120. 102.
    C. P. Flynn, Point Defects and Diffusion, Clarendon Press, Oxford (1972);Google Scholar
  121. 102a.
    P. K. Watts, Point Defects in Crystals, John Wiley and Sons, New York (1977).Google Scholar
  122. 103.
    P. W. Anderson, Phys. Rev. Lett. 34, 953 (1975).ADSCrossRefGoogle Scholar
  123. 104.
    D. L. Dexter, Optical properties of imperfections, in: Solid State Physics (F. Seitz, D. Turnbull, and H. Ehrenreich, eds.), Vol. 6, Academic Press, New York (1958).Google Scholar
  124. 105.
    See, e.g, H. F. Schaefer, The Electronic Structure of Atoms and Molecules, Addison-Wesley Publishing Company, Reading, Massachusetts (1972); also Rigorous Atomic and Molecular Physics (G. Velo and A. S. Wightman, eds.), NATO Advanced Study Institute Series, Plenum Press, New York (1981).Google Scholar
  125. 106.
    See, e.g., J. Buenker, S. D. Peyerimhoflf, and W. Butscher, Mol. Phys. 35, 772 (1978) and references cited therein.ADSCrossRefGoogle Scholar
  126. 107.
    H. Monkhorst, Chem. Phys. Lett. 17, 461 (1972).ADSCrossRefGoogle Scholar
  127. 108.
    See, e.g., C. Pisani and R. Dovesi, Int. J. Quantum Chem. XVII, 501 (1980); R. Dovesi, C. Pisani, and C. Roetti, ibid., p. 517.CrossRefGoogle Scholar
  128. 109.
    See, e.g., G. Strinati, H. J. Mattausch, and W. Hanke, Phys. Rev. B 25, 2867 (1982). S. Horsch, P. Horsch, and P. Fulde, Phys. Rev. B 29, 1870 (1984).Google Scholar
  129. 110.
    P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, J. Chem. Phys. 77, 5593 (1977); D. M. Ceperley and B. J. Alder, ibid. 81, 5833 (1984).ADSCrossRefGoogle Scholar
  130. 111.
    P. C. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).MathSciNetADSCrossRefGoogle Scholar
  131. 112.
    W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).MathSciNetADSCrossRefGoogle Scholar
  132. 113.
    L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).ADSCrossRefGoogle Scholar
  133. 114.
    K. S. Singwi, M. P. Tosi, R. H. Land, and A. Sjoelander, Phys. Rev. B 1, 1044 (1970).ADSCrossRefGoogle Scholar
  134. 115.
    O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976);ADSCrossRefGoogle Scholar
  135. 115a.
    O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976); J. W. D. Connolly, in Semiempirical Methods of Electronic Structure Calculations, Part A: Techniques (G. A. Segal, ed.) Plenum, New York (1977); J. Harris, Phys. Rev. A 29, 1648 (1984); J. P. Perdew, Phys. Rev. Lett. 55, 1665 (1985).ADSCrossRefGoogle Scholar
  136. 115b.
    J. W. D. Connolly, in Semiempirical Methods of Electronic Structure Calculations, Part A: Techniques (G. A. Segal, ed.) Plenum, New York (1977); J. Harris, Phys. Rev. A 29, 1648 (1984); J. P. Perdew, Phys. Rev. Lett. 55, 1665 (1985).ADSCrossRefGoogle Scholar
  137. 116.
    O. Gunnarsson and R. O. Jones, Physica Scripta 21, 394 (1980);ADSCrossRefGoogle Scholar
  138. 116a.
    O. Gunnarsson and R. O. Jones, in: Local Density Approximations in Quantum Chemistry and Solid State Physics (J. P. Dahl and J. Avery, eds.), Plenum Press, New York (1984).Google Scholar
  139. 117.
    O. Gunnarsson, M. Jonson, and B. I. Lundqvist, Phys. Rev. B 20, 3136 (1979).ADSCrossRefGoogle Scholar
  140. 118.
    J. A. Alonso and L. A. Girifalco, Phys. Rev. B 17, 3735 (1978).ADSCrossRefGoogle Scholar
  141. 119.
    J. F. Janak, Phys. Rev. B 18, 7165 (1978).ADSCrossRefGoogle Scholar
  142. 120.
    J. P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983);ADSCrossRefGoogle Scholar
  143. 120a.
    L. J. Sham and M. Schülter, Phys. Rev. Lett. 51, 1888 (1983);ADSCrossRefGoogle Scholar
  144. 121.
    C.-O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985); C.-O. Almbladh and A. C. Pedroza, ibid. 29, 2322 (1984).ADSCrossRefGoogle Scholar
  145. 122.
    W. Kohn, Phys. Rev. Lett. 51, 1596 (1983).MathSciNetADSCrossRefGoogle Scholar
  146. 123.
    D. M. Ceperley and B. K. Alder, Phys. Rev. Lett. 45, 566 (1980).ADSCrossRefGoogle Scholar
  147. 124.
    J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).ADSCrossRefGoogle Scholar
  148. 125.
    F. Manghi, G. Riegler, C. M. Bertoni, and G. B. Bachelet, Phys. Rev. B 31, 3680 (1985).ADSCrossRefGoogle Scholar
  149. 126.
    M. S. Hybertsen and S. G. Louie, Phys. Rev. B 30, 5777 (1984).ADSCrossRefGoogle Scholar
  150. 127.
    H. Przybylski and G. Borstel, Solid State Commun. 49, 317 (1984).ADSCrossRefGoogle Scholar
  151. 128.
    M. T. Yin and M. L. Cohen, Phys. Rev. B 26, 5668 (1982).ADSCrossRefGoogle Scholar
  152. 129.
    C. S. Wang and B. M. Klein, Phys. Rev. B 24, 3393 (1981).ADSCrossRefGoogle Scholar
  153. 130.
    G. B. Bachelet, H. S. Greenside, G. A. Baraff, and M. Schlüter, Phys. Rev. B 24, 4745 (1981).ADSCrossRefGoogle Scholar
  154. 131.
    D. Gloetzel, B. Segall, and O. K. Andersen, Solid State Commun. 36, 403 (1980).ADSCrossRefGoogle Scholar
  155. 132.
    O. Gunnarsson, J. Harris, and R. O. Jones, Phys. Rev. B 15, 3027 (1977);ADSCrossRefGoogle Scholar
  156. 132a.
    R. O. Jones, J. Chem. Phys. 82, 5078 (1986); ibid. 84, 318 (1986); Chem. Phys. Lett. 125, 221 (1986); Phys. Rev. A 32, 2589 (1985).ADSCrossRefGoogle Scholar
  157. 133.
    B. Delley, A. J. Freeman, and D. E. Ellis, Phys. Rev. Lett. 50, 488 (1983);ADSCrossRefGoogle Scholar
  158. 133a.
    J. Bernholc and N. A. W. Holzwarth, Phys. Rev. Lett. 50, 1451 (1983);ADSCrossRefGoogle Scholar
  159. 133b.
    J. L. Martins and W. Andreoni, Phys. Rev. A 28, 3637 (1983).ADSCrossRefGoogle Scholar
  160. 134.
    R. O. Jones, Phys. Rev. Lett. 52, 2002 (1984).ADSCrossRefGoogle Scholar
  161. 135.
    U. K. Poulsen, J. Kollar, and O. K. Andersen, J. Phys. F 6, L241 (1976).ADSCrossRefGoogle Scholar
  162. 136.
    V. L. Moruzzi, J. F. Janak, and A. R. Williams, Calculated Electronic Properties of Metals, Pergamon Press, Oxford (1978).Google Scholar
  163. 137.
    M. T. Yin and M. L. Cohen, Phys. Rev. B 25, 4317 (1982).ADSCrossRefGoogle Scholar
  164. 138.
    K.-M. Ho, C. L. Fu, B. N. Harmon, W. Weber, and D. R. Hamann, Phys. Rev. Lett. 49, 673 (1982).ADSCrossRefGoogle Scholar
  165. 139.
    K. Kunc and R. M. Martin, Phys. Rev. Lett. 48, 406 (1982);ADSCrossRefGoogle Scholar
  166. 139a.
    K. Kunc and R. M. Martin, in: Ab Initio Calculation of Phonon Spectra (J. T. Devreese, V. E. Van Doren, and P. E. Van Camp, eds.), Plenum Press, New York (1983).Google Scholar
  167. 140.
    O. H. Nielsen and R. M. Martin, Phys. Rev. Lett. 50, 697 (1983).ADSCrossRefGoogle Scholar
  168. 141.
    J. C. Slater, The Self-Consistent Field for Molecules and Solids, McGraw-Hill Book Company, New York (1974).Google Scholar
  169. 142.
    “Experimental” valence bands may be drawn from angle-resolved photoemission data: see, e.g., T. C. Chiang, J. A. Knapp, M. Aono, and D. E. Eastman, Phys. Rev. B 21, 3513 (1980).ADSCrossRefGoogle Scholar
  170. 143.
    J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).ADSCrossRefGoogle Scholar
  171. 144.
    R. A. Heaton, J. G. Harrison, and C. C. Lin, Phys. Rev. B 28, 5992 (1983). These authors find a considerable improvement of calculated gaps of rare-gas solids and ionic insulators if the self-interaction correction [J. P. Perdew, Chem. Phys. Lett. 64, 127 (1979)] is included.ADSCrossRefGoogle Scholar
  172. 145.
    G. B. Bachelet and N. E. Christensen, Phys. Rev. B 31, 879 (1985);ADSCrossRefGoogle Scholar
  173. 145a.
    N. E. Christensen, Phys. Rev. B 30, 5753 (1984).ADSCrossRefGoogle Scholar
  174. 146.
    O. K. Andersen, Phys. Rev. B 12, 3060 (1975).ADSCrossRefGoogle Scholar
  175. 147.
    D. R. Hamann, M. Schlüter, and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979).ADSCrossRefGoogle Scholar
  176. 148.
    R. Dovesi, M. Causa, and G. Angonoa, Phys. Rev. B 24, 4177 (1981).ADSCrossRefGoogle Scholar
  177. 149.
    M. Schlüter, J. R. Chelikowsky, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. 34, 1385 (1975); Rev.B 12, 4200 (1975).ADSCrossRefGoogle Scholar
  178. 150.
    K. C. Pandey, Phys. Rev. Lett. 49, 223 (1982).ADSCrossRefGoogle Scholar
  179. 151.
    J. Ihm and J. D. Joannopoulos, Phys. Rev. Lett. 47, 679 (1981).ADSCrossRefGoogle Scholar
  180. 152.
    J. E. Northrup, J. Ihm, and M. L. Cohen, Phys. Rev. Lett. 47, 1910 (1981).ADSCrossRefGoogle Scholar
  181. 153.
    W. E. Pickett, S. G. Louie, and M. L. Cohen, Phys. Rev. B 17, 815 (1978);ADSCrossRefGoogle Scholar
  182. 153a.
    K. Kunc and R. M. Martin, Phys. Rev. B 24, 3445 (1981).ADSCrossRefGoogle Scholar
  183. 154.
    E. Molinari, G. B. Bachelet, and M. Altarelli, J. Phys. (Paris) 46, 123–321 (1985).Google Scholar
  184. 155.
    K. Kunc and R. Resta, Phys. Rev. Lett. 51, 686 (1983);ADSCrossRefGoogle Scholar
  185. 155a.
    S. Baroni and R. Resta, Phys. Rev. B 33, 7017 (1986).ADSCrossRefGoogle Scholar
  186. 156.
    G. G. DeLeo, W. B. Fowler, and G. D. Watkins, Phys. Rev. B 29, 3193 (1984);ADSCrossRefGoogle Scholar
  187. 156.
    for the hydrogen terminators see also S. Estreicher, A. K. Ray, J. L. Fry, and D. S. Marynick, Phys. Rev. Lett. 55, 1976 (1985).ADSCrossRefGoogle Scholar
  188. 157.
    W. Thiel, Quantum Chemistry Program Exchange 11, 379 (1979).Google Scholar
  189. 158.
    A. Fazzio, J. R. Leite, and M. L. De Siqueira, J. Phys. C 12, 3469 (1979);ADSCrossRefGoogle Scholar
  190. 158a.
    L. A. Hemstreet, Physica B 116, 116 (1983).CrossRefGoogle Scholar
  191. 159.
    G. G. DeLeo, G. D. Watkins, and W. B. Fowler, Phys. Rev. B 23, 1851 (1981);ADSCrossRefGoogle Scholar
  192. 159a.
    G. G. DeLeo, G. D. Watkins, and W. B. Fowler, Phys. Rev. B 25, 4972 (1982).ADSCrossRefGoogle Scholar
  193. 160.
    K. H. Johson and F. C. Smith, Phys. Rev. B 5, 831 (1972);ADSCrossRefGoogle Scholar
  194. 160a.
    K. Schwarz, Phys. Rev. B 5, 2466 (1972).ADSCrossRefGoogle Scholar
  195. 161.
    See, e.g., Refs. 82, 88, 149.Google Scholar
  196. 162.
    Y. Bar-Yam and J. D. Joannopoulos, Phys. Rev. B 30, 1844 (1984); Ref. 7, p. 261.ADSCrossRefGoogle Scholar
  197. 163.
    G. B. Bachelet and M. Schlüter, Phys. Rev. B 28, 2302(1983).ADSCrossRefGoogle Scholar
  198. 164.
    I. P. Batra, P. S. Bagus, and K. Hermann, Phys. Rev. Lett. 52, 384 (1984).ADSCrossRefGoogle Scholar
  199. 165.
    B. Holland, H. S. Greenside, and M. Schlüter (unpublished).Google Scholar
  200. 166.
    J. R. Chelikowsky and S. G. Louie, Phys. Rev. B 29, 3470 (1984);ADSCrossRefGoogle Scholar
  201. 166a.
    Y. Bar-Yam and J. D. Joannopoulos, Phys. Rev. Lett. 56, 1213 (1986), have presented results for supercells containing as many as 64 atoms.ADSCrossRefGoogle Scholar
  202. 167.
    S. G. Louie, M. Schlüter, J. R. Chelikowsky, and M. L. Cohen, Phys. Rev. B 13, 1654 (1976).ADSCrossRefGoogle Scholar
  203. 168.
    G. F. Koster and J. C. Slater, Phys. Rev. 94, 1392 (1954); 95, 1165 (1954).ADSCrossRefGoogle Scholar
  204. 169.
    J. Callaway, J. Math. Phys. 5, 783 (1964).MathSciNetADSCrossRefGoogle Scholar
  205. 170.
    J. Callaway and A. J. Hughes, Phys. Rev. 156, 860 (1967).ADSCrossRefGoogle Scholar
  206. 171.
    F. Bassani, G. Iadonisi, and B. Preziosi, Phys. Rev. 186, 735 (1969).ADSCrossRefGoogle Scholar
  207. 172.
    M. Jaros and S. Brand, Phys. Rev. B 14, 4494 (1976).ADSCrossRefGoogle Scholar
  208. 173.
    M. Jaros, Adv. Phys. 29, 409 (1980) and references cited therein.ADSCrossRefGoogle Scholar
  209. 174.
    C. Koenig and E. Daniel, J. Phys. (Paris) 42, L193 (1981);Google Scholar
  210. 174a.
    C. Koenig, P. Leonard, and E. Daniel, J. Phys. (Paris) 42, 1015 (1981).CrossRefGoogle Scholar
  211. 175.
    P. H. Dederichs and R. Zeller, Festkörperprobleme XXI (J. Treusch, ed.), Vieweg, Braunschweig (1981).Google Scholar
  212. 176.
    G. Grosso, this volume, Chapter 2.Google Scholar
  213. 177.
    O. Gunnarsson, O. Jepsen, and O. K. Andersen, Phys. Rev. B 27, 7144 (1983).ADSCrossRefGoogle Scholar
  214. 178.
    F. Beeler, Ph.D. Thesis, University of Stuttgart (1986).Google Scholar
  215. 179.
    F. Beeler, M. Scheffler, O. Jepsen, and O. Gunnarsson, Phys. Rev. Lett. 54, 2525 (1985).ADSCrossRefGoogle Scholar
  216. 180.
    F. Beeler, O. K. Andersen, and M. Scheffler, Phys. Rev. Lett. 55, 1498 (1985).ADSCrossRefGoogle Scholar
  217. 181.
    J. L. Martins, J. Buttet, and R. Car, Phys. Rev. Lett. 53, 655 (1984).ADSCrossRefGoogle Scholar
  218. 182.
    B. N. Harmon, W. Weber, and D. R. Hamann, Phys. Rev. B 25, 1109 (1982).ADSCrossRefGoogle Scholar
  219. 183.
    U. Lindefelt and A. Zunger, Phys. Rev. B 26, 846 (1982).ADSCrossRefGoogle Scholar
  220. 184.
    M. Scheffler, J. P. Vigneron, and G. B. Bachelet, Phys. Rev. B 31, 6541 (1985).ADSCrossRefGoogle Scholar
  221. 185.
    G. A. Baraff and M. Schlüter, Phys. Rev. B30, 1853; 3456; 3460 (1984).CrossRefGoogle Scholar
  222. 186.
    G. A. Baraff and M. Schlüter, Phys. Rev. B 28, 2296 (1983).ADSCrossRefGoogle Scholar
  223. 187.
    G. B. Bachelet, G. A. Baraff, and M. Schlüter, Phys. Rev. B 27, 2545 (1983).ADSCrossRefGoogle Scholar
  224. 188.
    G. B. Bachelet and M. Scheffler, Proceedings of the 17th ICPS, Springer-Verlag, New York (1985).Google Scholar
  225. 189.
    R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).ADSCrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 1986

Authors and Affiliations

  • G. B. Bachelet
    • 1
  1. 1.Centro Fisica Stati Aggregati ed Impianto Ionico del CNRPovo, TrentoItaly

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