Applications of Density Functional Theory to Atoms, Molecules, and Solids

  • A. R. Williams
  • U. von Barth
Part of the Physics of Solids and Liquids book series (PSLI)

Abstract

Following the discussion of the foundations of the theory of the inhomogeneous electron gas in Chapter 2, the focus of this chapter is the practical utility of density functional theory for the study of atoms, molecules, and solids. The emphasis on practicality means that the discussion will center on the local-density approximation and its generalization to spin-polarized systems (the local spin density approximation) discussed fully in Chapter 2.

Keywords

Cohesive Energy Virial Theorem Gradient Correction Total State Density 
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.
    O. Gunnarsson, M. Jonson, and B. I. Lundqvist, Phys. Rev. B 20, 3136 (1979).ADSCrossRefGoogle Scholar
  2. 2.
    J. A. Appelbaum and D. R. Hamann, Rev. Mod. Phys. 48, 479 (1976).ADSCrossRefGoogle Scholar
  3. 3.
    N. D. Lang and A. R. Williams, Phys. Rev. B 18, 616 (1978).ADSCrossRefGoogle Scholar
  4. 4.
    G. A. Baraff and M. Schlüter, Phys. Rev. Lett. 41, 892 (1979).CrossRefGoogle Scholar
  5. 5.
    J. Bernholc, N. O. Lipari, and S. T. Pantelides, Phys. Rev. Lett. 41, 895 (1979).ADSCrossRefGoogle Scholar
  6. 6.
    A. R. Williams, C. D. Gelatt, Jr., and V. L. Moruzzi, Phys. Rev. Lett. 44, 429 (1980).ADSCrossRefGoogle Scholar
  7. 7.
    R. G. Gordon and Y. S. Kim, J. Chem. Phys. 56, 3122 (1972).ADSCrossRefGoogle Scholar
  8. 8.
    M. J. Clugston, Adv. Phys. 27, 893 (1978).ADSCrossRefGoogle Scholar
  9. 9.
    J. A. Alonso and L. A. Girifalco, J. Phys. F 8, 2455 (1978).ADSCrossRefGoogle Scholar
  10. J. A. Alonso and L. A. Girifalco, Phys. Rev. B 19, 3889 (1979).ADSCrossRefGoogle Scholar
  11. 10.
    C. H. Hodges and M. J. Stott, Phil. Mag. 26, 375 (1972).ADSCrossRefGoogle Scholar
  12. 11.
    C. H. Hodges, Phil. Mag. 38, 205 (1978).CrossRefGoogle Scholar
  13. 12.
    J. K. Norskov and N. D. Lang, Phys. Rev. B 21, 2131 (1980).ADSCrossRefGoogle Scholar
  14. 13.
    M. J. Stott and E. Zaremba, Phys. Rev. B 22, 1564 (1980).ADSCrossRefGoogle Scholar
  15. 14.
    U. von Barth and L. Hedin, J. Phys. C 5, 1629 (1972).ADSCrossRefGoogle Scholar
  16. 15.
    P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).MathSciNetADSCrossRefGoogle Scholar
  17. 16.
    L. J. Sham, in: Computational Methods in Band Theory, P. J. Marcus, J. F. Janak, and A. R. Williams, eds., p. 458 (Plenum, New York, 1971).CrossRefGoogle Scholar
  18. 17.
    D. J. W. Geldart, M. Rasolt, and R. Taylor, Solid State Commun. 10, 279 (1972).ADSCrossRefGoogle Scholar
  19. 18.
    L. Kleinman, Phys. Rev. B 10, 2221 (1974).ADSCrossRefGoogle Scholar
  20. 19.
    D. J. W. Geldart, M. Rasolt, and C. O. Almbladh, Solid State Commun. 16, 243 (1975).ADSCrossRefGoogle Scholar
  21. 20.
    A. K. Rajagopal and S. Ray, Phys. Rev. B 12, 3129 (1975).ADSCrossRefGoogle Scholar
  22. 21.
    A. K. Gupta and K. S. Singwi, Phys. Rev. B 15, 1801 (1977).ADSCrossRefGoogle Scholar
  23. 22.
    A. K. Rajagopal and S. P. Singhal, Phys. Rev. B 16, 601 (1977).ADSCrossRefGoogle Scholar
  24. 23.
    D. J. W. Geldart and M. Rasolt, Phys. Rev. B 13, 1477 (1976).ADSCrossRefGoogle Scholar
  25. 24.
    M. Rasolt, Phys. Rev. B 16, 3234 (1977).ADSCrossRefGoogle Scholar
  26. 25.
    F. Herman, J. P. Van Dyke, and I. B. Ortenburger, Phys. Rev. Lett. 22, 807 (1969).ADSCrossRefGoogle Scholar
  27. 26.
    K. S. Singwi, A. Sjölander, M. P. Tosi, and R. H. Land, Phys. Rev. B 1, 1044 (1970).ADSCrossRefGoogle Scholar
  28. 27.
    D. J. W. Geldart and R. Taylor, Can. J. Phys. 48, 155–165 (1970).ADSCrossRefGoogle Scholar
  29. D. J. W. Geldart and R. Taylor, Can. J. Phys. 48, 167 (1970).ADSCrossRefGoogle Scholar
  30. 28.
    J. H. Rose, H. B. Shore, D. J. W. Geldart, and M. Rasolt, Solid State Commun. 19, 619 (1976).ADSCrossRefGoogle Scholar
  31. 29.
    K. H. Lau and W. Kohn, J. Phys. Chem. Solids, 37, 99 (1976).ADSCrossRefGoogle Scholar
  32. 30.
    J. S-Y. Wang and M. Rasolt, Phys. Rev. B 13, 5330 (1976).ADSCrossRefGoogle Scholar
  33. 31.
    M. Rasolt, J. S-Y. Wang, and L. M. Kahn, Phys. Rev. B 15, 580 (1977).ADSCrossRefGoogle Scholar
  34. 32.
    D. C. Langreth and J. P. Perdew, Solid State Commun. 31, 567 (1979).ADSCrossRefGoogle Scholar
  35. 33.
    D. C. Langreth and J. P. Perdew, Phys. Rev. B 15, 2884 (1977).ADSCrossRefGoogle Scholar
  36. 34.
    J. E. Inglesfield and E. Wikborg, Solid State Commun. 16, 335 (1975).CrossRefGoogle Scholar
  37. 35.
    J. P. Perdew, D. C. Langreth, and V. Sahni, Phys. Rev. Lett. 38, 1030 (1977).ADSCrossRefGoogle Scholar
  38. 36.
    O. Gunnarsson, B. I. Lundqvist, and J. W. Wilkins, Phys. Rev. B 10, 1319 (1974).ADSCrossRefGoogle Scholar
  39. 37.
    O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976).ADSCrossRefGoogle Scholar
  40. 38.
    C. O. Almbladh, Technical Report, University of Lund (1972).Google Scholar
  41. 39.
    B. Y. Tong, Phys. Rev. A 4, 1375 (1971).ADSCrossRefGoogle Scholar
  42. 40.
    O. Gunnarsson, M. Jonson, and B. I. Lundqvist, Phys. Lett. 59A, 177 (1976).ADSGoogle Scholar
  43. 41.
    O. Gunnarsson, M. Jonson, and B. I. Lundqvist, Solid State Commun. 24, 765 (1977).ADSCrossRefGoogle Scholar
  44. 42.
    J. A. Alonso and L. A. Girifalco. Phys. Rev. B 17, 3735, (1978).ADSCrossRefGoogle Scholar
  45. 43.
    U. von Barth, unpublished notes.Google Scholar
  46. 44.
    A. K. Rajagopal, in: Advances in Chemical Physics, I. Prigogine and S.A. Rice, eds., Vol. 41 (Addison-Wesley, New York, 1980).Google Scholar
  47. 45.
    O. Gunnarsson and R. O. Jones, Phys. Scripta 21, 394 (1980).ADSCrossRefGoogle Scholar
  48. 46.
    U. von Barth and C. D. Gelatt, Phys. Rev. B 21, 2222 (1980).ADSCrossRefGoogle Scholar
  49. 47.
    V. L. Moruzzi, A. R. Williams, and J. F. Janak, Phys. Rev. B 15, 2854 (1977).ADSCrossRefGoogle Scholar
  50. 48.
    J. C. Kimball, Phys. Rev. B 14, 2371 (1976).ADSCrossRefGoogle Scholar
  51. 49.
    C. O. Almbladh, U. von Barth, Z. D. Popovic, and M. J. Stott, Phys. Rev. B 14, 2250 (1976).ADSCrossRefGoogle Scholar
  52. 50.
    K. Schwarz, Chem. Phys. Lett. 57, 605 (1978).ADSCrossRefGoogle Scholar
  53. 51.
    D. Pines, Elementary Excitations in Solids, p. 75 (Benjamin, New York, 1963).Google Scholar
  54. 52.
    A. K. Rajagopal, J. C. Kimball, and M. Banerjee, Phys. Rev. B 18, 2339 (1978).ADSCrossRefGoogle Scholar
  55. 53.
    H. Stoll, C. M. E. Pavlidou, and H. Preuss, Theoret, Chim. Acta 49, 143 (1978).CrossRefGoogle Scholar
  56. 54.
    D. R. Hartree, Proc. Cambridge Phil. Soc. 24, 111 (1927).ADSCrossRefGoogle Scholar
  57. 55.
    I. Lindgren, Int. J. Quant. Chem. 5, 411 (1971).CrossRefGoogle Scholar
  58. 56.
    I. Lindgren and A. Rosen in: Case Studies in Atomic Physics, M.R.C. McDowell and E.W. McDaniel, eds., Vol. 4, p. 97 (North Holland, 1974).Google Scholar
  59. 57.
    B. Y. Tong and L. J. Sham, Phys. Rev. 144, 1 (1966).ADSCrossRefGoogle Scholar
  60. 58.
    J. P. Perdew, Chem. Phys. Lett. 64, 127 (1979).ADSCrossRefGoogle Scholar
  61. 59.
    A. Zunger and M. L. Cohen, Phys. Rev. B 18, 5449 (1978).ADSCrossRefGoogle Scholar
  62. 60.
    L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).ADSCrossRefGoogle Scholar
  63. 61.
    T. L. Gilbert, Phys. Rev. B 12, 2111 (1975).ADSCrossRefGoogle Scholar
  64. 62.
    M. Rasolt, G. Malmström, and D. J. W. Geldart, Phys. Rev. B 20, 3012 (1979).ADSCrossRefGoogle Scholar
  65. 63.
    M. Rasolt and D. J. W. Geldart, Phys. Rev. B 21, 3158 (1980).ADSCrossRefGoogle Scholar
  66. 64.
    W. Kohn and W. Hanke, “Non-local Corrections in the Exchange and Correlation Energy of an Inhomogeneous Electron Gas,” in CECAM Report of Workshop on Ab Initio One Electron Potentials, University of Paris, Orsay (1976).Google Scholar
  67. 65.
    W. Kohn and L. J. Sham, Phys. Rev. 140, Al 133 (1965).MathSciNetADSCrossRefGoogle Scholar
  68. 66.
    A. K. Rajagopal and J. Callaway, Phys. Rev. B 7, 1912 (1973).ADSCrossRefGoogle Scholar
  69. 67.
    J. G. Zabolitzky, Phys. Rev. B 22, 2353 (1980).ADSCrossRefGoogle Scholar
  70. 68.
    G. Arbman and U. von Barth, J. Phys. F 5, 1155 (1975).ADSCrossRefGoogle Scholar
  71. 69.
    M. Gell-Mann and K. A. Brueckner, Phys. Rev. 106, 364 (1957).MathSciNetADSMATHCrossRefGoogle Scholar
  72. 70.
    E. P. Wigner, Trans. Faraday Soc. 34, 678 (1938).CrossRefGoogle Scholar
  73. 71.
    D. M. Ceperly, Phys. Rev. B 18, 3126 (1978).ADSCrossRefGoogle Scholar
  74. D. M. Ceperly and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).ADSCrossRefGoogle Scholar
  75. 72.
    R. F. Bishop and K. H. Luhrmann, Phys. Rev. B 17, 3757 (1978); and to be published.ADSCrossRefGoogle Scholar
  76. 73.
    U. von Barth, Phys. Scripta 21, 585 (1980).ADSCrossRefGoogle Scholar
  77. 74.
    J. Kübier, J. Magnetism Magn. Mater. 20, 277 (1980).CrossRefGoogle Scholar
  78. 75.
    H. L. Skriver, J. Phys. F 11, 97 (1981).ADSCrossRefGoogle Scholar
  79. 76.
    S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).ADSCrossRefGoogle Scholar
  80. 77.
    A. K. Rajagopal, J. Phys. C 11, L943 (1978).ADSCrossRefGoogle Scholar
  81. 78.
    A. H. MacDonald and S. H. Vosko, J. Phys. C 12, 2977 (1979).ADSCrossRefGoogle Scholar
  82. 79.
    N. D. Mermin, Phys. Rev. 137, A1441 (1965).MathSciNetADSCrossRefGoogle Scholar
  83. 80.
    V. Peuckert, J. Phys. C 11, 4945 (1978).ADSCrossRefGoogle Scholar
  84. 81.
    A. K. Theophilou, J. Phys. C 12, 5419 (1979).ADSCrossRefGoogle Scholar
  85. 82.
    T. Ziegler, A. Rauk, and E. J. Baerends, Theoret. Chim. Acta. 43, 261 (1977).CrossRefGoogle Scholar
  86. 83.
    U. von Barth, Phys. Rev. A 20, 1693 (1979).ADSCrossRefGoogle Scholar
  87. 84.
    D. G. Pettifor, J. Magnetism Mag. Mater. 15-18, 847 (1980).ADSCrossRefGoogle Scholar
  88. 85.
    S. H. Vosko and J. P. Perdew, Can. J. Phys. 53, 1385 (1975).ADSCrossRefGoogle Scholar
  89. 86.
    O. Gunnarsson, J. Phys. F: Metal Phys. 6, 587 (1976).ADSCrossRefGoogle Scholar
  90. 87.
    J. F. Janak, Phys. Rev. B 16, 255 (1977).ADSCrossRefGoogle Scholar
  91. 88.
    U. K. Poulsen, J. Kollar, and O. K. Andersen, J. Phys. F: Metal Phys. 6, L241 (1976).ADSCrossRefGoogle Scholar
  92. 89.
    O. K. Andersen, J. Madsen, U. K. Poulsen, O. Jepsen, and J. Kollar, Physica 86-88B, 249 (1977).Google Scholar
  93. 90.
    V. L. Moruzzi, J. F. Janak, and A. R. Williams, Calculated Electronic Properties of Metals Pergamon Press, New York, 1978).Google Scholar
  94. 91.
    C. S. Wang and J. Callaway, Phys. Rev. B 15, 298 (1977).ADSCrossRefGoogle Scholar
  95. C. S. Wang and J. Callaway, Phys. Rev. B 16, 2095 (1977).ADSCrossRefGoogle Scholar
  96. 92.
    J. F. Janak and A. R. Williams, Phys. Rev. B 14, 4199 (1976).ADSCrossRefGoogle Scholar
  97. 93.
    J. F. Janak, Solid State Commun. 25, 53 (1978).ADSCrossRefGoogle Scholar
  98. 94.
    J. F. Janak, Phys. Rev. 20, 2206 (1979).ADSCrossRefGoogle Scholar
  99. 95.
    J. Kübier, Proceedings of First Intl. Conf. on Phys. of Magnetism and Mag. Mater., Poland (1980).Google Scholar
  100. 96.
    J. Kübier, J. Magnetism Mag. Mater. 20, 107 (1980).CrossRefGoogle Scholar
  101. 97.
    N. A. Cade, J. Phys. F 10, 1187 (1980).CrossRefGoogle Scholar
  102. 98.
    D. Hackenbracht and J. Kübier, J. Phys. F: Metal Phys. 10, 427 (1980).ADSCrossRefGoogle Scholar
  103. 99.
    R. Zeller, R. Podloucky, and P. H. Dederichs, Z. Phys. B 38, 165 (1980).ADSCrossRefGoogle Scholar
  104. 100.
    R. Podloucky, R. Zeller, and P. H. Dederichs, Phys. Rev. B 22, 5777 (1980).ADSCrossRefGoogle Scholar
  105. 101.
    O. Jepsen, J. Madsen, and O. K. Andersen, J. Magnetism Mag. Mater. 15, 867 (1980).ADSCrossRefGoogle Scholar
  106. 102.
    C. S. Wang and A. J. Freeman, Phys. Rev. B 21, 4585 (1980).ADSCrossRefGoogle Scholar
  107. 103.
    J. F. Janak, V. L. Moruzzi, and A. R. Williams, Phys. Rev. B 12, 1257 (1975).ADSCrossRefGoogle Scholar
  108. 104.
    J. F. Janak and A. R. Williams, Phys. Rev. B 23, 6301 (1981).ADSCrossRefGoogle Scholar
  109. 105.
    J. Harris and R. O. Jones, J. Chem. Phys. 68, 3316 (1978).ADSCrossRefGoogle Scholar
  110. 106.
    S. H. Vosko, J. P. Perdew, and A. H. MacDonald, Phys. Rev. Lett. 35, 1725 (1975).ADSCrossRefGoogle Scholar
  111. 107.
    E. C. Stoner, Proc. R. Soc. London, Ser. A 169, 339 (1939).ADSMATHCrossRefGoogle Scholar
  112. 108.
    J. C. Slater, Phys. Rev. 49, 537 (1936).ADSCrossRefGoogle Scholar
  113. 109.
    E. P. Wohlfarth, Rev. Mod. Phys. 25, 211 (1953).ADSMATHCrossRefGoogle Scholar
  114. E. P. Wohlfarth, L. Inst. Math. Applic. 4, 359 (1968).CrossRefGoogle Scholar
  115. 110.
    O. K. Andersen, H. L. Skriver, H. Nohl, and B. Johansson, Pure Appl. Chem. 52, 93 (1979).CrossRefGoogle Scholar
  116. 111.
    H. L. Skriver, O. K. Andersen, and B. Johansson, Phys. Rev. Lett. 44, 1230 (1980).ADSCrossRefGoogle Scholar
  117. 112.
    H. L. Skriver, O. K. Andersen, and B. Johansson, Phys. Rev. Lett. 41, 42 (1978).ADSCrossRefGoogle Scholar
  118. 113.
    R. A. de Groot, D. D. Koelling, and F. M. Mueller, J. Phys. F..Google Scholar
  119. 114.
    K. J. Tauer and R. J. Weiss, Bull, Am. Phys. Soc. 6, 125 (1961).Google Scholar
  120. 115.
    D. M. Roy and D. G. Pettifor, J. Phys. F: Metal Phys. 7, L183 (1977).ADSCrossRefGoogle Scholar
  121. 116.
    T. M. Hattox, J. B. Conklin, Jr., J. C. Slater, and S. B. Trickey, J. Phys. Chem. Solids 34, 1627 (1973).ADSCrossRefGoogle Scholar
  122. 117.
    J. C. Slater, Quantum Theory of Molecules and Solids: Vol. 4 (McGraw-Hill, New York, 1974).Google Scholar
  123. 118.
    J. H. Wood, J. Phys. B 13, 1 (1980).ADSCrossRefGoogle Scholar
  124. 119.
    O. Gunnarsson and R. O. Jones, J. Chem. Phys. 72, 5357 (1980).ADSCrossRefGoogle Scholar
  125. 120.
    L. J. Sham and W. Kohn, Phys. Rev. 145, 561 (1966).ADSCrossRefGoogle Scholar
  126. 121.
    S. Chakravarty, M. B. Fogel, and W. Kohn, Phys. Rev. Lett. 43, 775 (1979).ADSCrossRefGoogle Scholar
  127. 122.
    A. K. Rajagopal, Phys. Rev. B 17, 2980 (1978).MathSciNetADSCrossRefGoogle Scholar
  128. 123.
    O. Gunnarsson, B. I. Lundqvist, and S. Lundqvist, Solid State Commun. 11, 149 (1972).ADSCrossRefGoogle Scholar
  129. 124.
    J. C. Stoddart, J. Phys. C 8, 3391 (1975).ADSCrossRefGoogle Scholar
  130. 125.
    J. Callaway and C. S. Wang, J. Phys. F 5, 2119 (1975).ADSCrossRefGoogle Scholar
  131. 126.
    S. P. Singhal and J. Callaway, Phys. Rev. B 14, 2347 (1976).ADSCrossRefGoogle Scholar
  132. 127.
    D. M. Edwards and M. A. Rahman, J. Phys. F 8, 1501 (1978).ADSCrossRefGoogle Scholar
  133. 128.
    K. L. Liu and S. H. Vosko, J. Phys. F 8, 1539 (1978).ADSCrossRefGoogle Scholar
  134. 129.
    J. Callaway and A. K. Chatterjee, J. Phys. F 8, 2569 (1978).ADSCrossRefGoogle Scholar
  135. 130.
    D. Pines and P. Nopiéres, The Theory of Quantum Liquids: Vol. I, (Benjamin, New York, 1966).Google Scholar
  136. 131.
    G. Niklasson, Phys. Rev. B 10, 3052 (1974).ADSCrossRefGoogle Scholar
  137. 132.
    W. Hanke and L. J. Sham, Phys. Rev. Lett. 33, 582 (1974).ADSCrossRefGoogle Scholar
  138. 133.
    A. Zangwill and P. Soven, Phys. Rev. A 21, 1561 (1980).ADSCrossRefGoogle Scholar
  139. 134.
    M. J. Stott and E. Zaremba, Phys. Rev. A 21, 12 (1980).ADSCrossRefGoogle Scholar
  140. 135.
    C. P. Slichter, Principles of Magnetic Resonance Springer-Verlag, Berlin, 1978).CrossRefGoogle Scholar
  141. 136.
    E. Zaremba and D. Zobin, Phys. Rev. Lett. 44, 175 (1980).ADSCrossRefGoogle Scholar
  142. 137.
    B. Goodman and A. Sjolander, Phys. Rev. B 8, 200 (1973).ADSCrossRefGoogle Scholar
  143. 138.
    L. Hedin and S. Lundqvist, in Solid State Physics, F. Seitz, D. Turnbull, and H. Ehrenreich, eds., Vol. 23, p. 1 (Academic Press, New York, 1969).Google Scholar
  144. 139.
    D. M. Edwards and B. Fisher, J. Phys. Paris 32, C1, 697 (1971).CrossRefGoogle Scholar
  145. 140.
    A. C. Wahl and G. Das, Modern Theoretical Chemistry, Vol. 3, H. F. Schaefer, III, ed. (Plenum Press, New York, 1976).Google Scholar
  146. 141.
    A. Goddard, Ann. Rev. Phys. Chem. 29, 363 (1978).ADSCrossRefGoogle Scholar
  147. 142.
    O. Gunnarsson and P. Johansson, Int. J. Quantum Chem. 10, 307 (1976).CrossRefGoogle Scholar
  148. 143.
    O. Gunnarsson, J. Harris, and R. O. Jones, Phys. Rev. B 15, 3027 (1977).ADSCrossRefGoogle Scholar
  149. O. Gunnarsson, J. Harris, J. Chem. Phys. 67, 3970 (1977).ADSCrossRefGoogle Scholar
  150. 144.
    E. J. Baerends, D. E. Ellis, and P. Roos, Chem. Phys. 2, 41 (1973).CrossRefGoogle Scholar
  151. 145.
    B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 4993 (1979).ADSCrossRefGoogle Scholar
  152. 146.
    W. Kolos and C. J. Roothan, Rev. Mod. Phys. 32, 219 (1960).MathSciNetADSCrossRefGoogle Scholar
  153. 147.
    W. Kolos and L. J. Wolniewicz, J. Chem. Phys. 43, 2429 (1965).ADSCrossRefGoogle Scholar
  154. 148.
    K. H. Johnson, J. G. Norman, and J. W. D. Connolly, in Computational Methods for Large Molecules and Localized States in Solids, (F. Herman, A. D. McLean, and R. K. Nesbet, eds.) (Plenum Press, New York, 1973).Google Scholar
  155. 149.
    P. E. Phillipson and R. S. Mulliken, J. Chem. Phys. 28, 1248 (1958).ADSCrossRefGoogle Scholar
  156. 150.
    O. Gunnarsson, J. Harris, and R. O. Jones, Int. J. Quant. Chem. Symp. 11, 71 (1977).Google Scholar
  157. 151.
    K. P. Huber, in American Institute of Physics Handbook, D. E. Gray, ed., Sec. 7g (McGraw-Hill, New York, 1972).Google Scholar
  158. 152.
    M. T. Yin and M. L. Cohen, Phys. Rev. Lett. 45, 1004 (1980).ADSCrossRefGoogle Scholar
  159. 153.
    W. M. Huo, J. Chem. Phys. 43, 624 (1965).ADSCrossRefGoogle Scholar
  160. 154.
    C. Chakerian, Jr., J. Chem. Phys. 65, 4228 (1976).ADSCrossRefGoogle Scholar
  161. 155.
    O. Gunnarsson, J. Harris, and R. O. Jones, J. Phys. C: Solid State Phys. 9, 2439 (1976).CrossRefGoogle Scholar
  162. 156.
    O. K. Andersen, Phys. Rev. B 12, 3060 (1975).ADSCrossRefGoogle Scholar
  163. 157.
    L. F. Mattheiss, J. H. Wood, and A. C. Switendick in Methods in Computational Physics, B. Adler, S. Fernbach, and M. Rotenberg, eds., Vol. 8 (Academic Press, New York, 1968).Google Scholar
  164. 158.
    A. R. Williams, J. Kubier, and C. D. Gelatt Jr., Phys. Rev. B 19, 6094 (1979).ADSCrossRefGoogle Scholar
  165. 159.
    R. O. Jones, J. Chem. Phys. 71, 1300 (1979).ADSCrossRefGoogle Scholar
  166. 160.
    J. Harris and R. O. Jones, J. Chem. Phys. 68, 1190 (1978).ADSCrossRefGoogle Scholar
  167. 161.
    J. Harris and R. O. Jones, Phys. Rev. A 18, 2159 (1978).ADSCrossRefGoogle Scholar
  168. 162.
    K. A. Gschneider, Jr., Solid State Phys. 16, 276 (1976).Google Scholar
  169. 163.
    W. J. Balfour and A. E. Douglas, Can. J. Phys. 48, 901 (1970).ADSCrossRefGoogle Scholar
  170. C. R. Vidal and H. Scheingraber, J. Mol. Spectrosc. 65, 46 (1977).ADSCrossRefGoogle Scholar
  171. 164.
    W. J. Balfour and R. F. Whitlock, Can. J. Phys. 53, 472 (1975).ADSCrossRefGoogle Scholar
  172. 165.
    N. D. Lang, Phys. Rev. Lett. 46, 842 (1981).ADSCrossRefGoogle Scholar
  173. 166.
    D. G. Pettifor, Comm. Phys. 1, 141 (1976).Google Scholar
  174. 167.
    D. G. Pettifor, J. Phys. F: Metal Phys. 8, 219 (1978).ADSCrossRefGoogle Scholar
  175. 168.
    A. R. Williams, C. D. Gelatt, Jr., and J. F. Janak, in Theory of Alloy Phase Formation, L. H. Bennett, ed., Conference Proceedings: The Metallurgical Society of AIME (1979).Google Scholar
  176. 169.
    E. P. Wigner and F. Seitz, Phys. Rev. 43, 804 (1933).ADSCrossRefGoogle Scholar
  177. E. P. Wigner and F. Seitz, Phys. Rev. 46, 509 (1934).ADSCrossRefGoogle Scholar
  178. 170.
    H. Brooks, Trans. Metal. Soc. AIME (Am. Inst. Min. Metal. Pet. Eng.). 227, 546 (1963).Google Scholar
  179. 171.
    J. Friedel, The Physics of Metals, J. M. Ziman, ed., Chap. 8 (Cambridge V. P., London,) (1969).Google Scholar
  180. 172.
    F. W. Averill, Phys. Rev. B 6, 3637 (1972).ADSCrossRefGoogle Scholar
  181. J. B. Conklin, Jr., F. W. Averill, and T. M. Hattox, J. Phys. (Paris) Suppl. C 3, 213 (1972).Google Scholar
  182. J. B. Conklin, Jr., F. W. Averill, and T. M. Hattox, J. Phys. Chem. Solids 34, 1627 (1973).ADSCrossRefGoogle Scholar
  183. S. B. Trickey, F. R. Green, Jr., and F. W. Averill, Phys. Rev. B 8, 4822 (1973).ADSCrossRefGoogle Scholar
  184. 173.
    D. A. Liberman, Phys. Rev. B 3, 2081 (1971).ADSCrossRefGoogle Scholar
  185. 174.
    J. F. Janak, Phys. Rev. B 9, 3985 (1974).ADSCrossRefGoogle Scholar
  186. 175.
    U. von Barth, unpublished notes (1975).Google Scholar
  187. 176.
    A. R. Williams, C. D. Gelatt, Jr., and V. L. Moruzzi (to be published).Google Scholar
  188. 177.
    A. R. Miedema, P. F. de Chatel, and F. R. de Boer, Physica 100B, 1 (1980).Google Scholar
  189. A. R. Miedema, R. Room, and F. R. de Boer, J. Less-Common Metals 41, 283 (1975).CrossRefGoogle Scholar
  190. 178.
    A. R. Miedema, Philips Tech. Rev. 36, 217 (1976).Google Scholar
  191. 179.
    K. M. Myles, Trans. Metall. Soc. AIME 242, 1523 (1968).Google Scholar
  192. 180.
    L. Brewer and P. R. Wengert, Metall. Trans. 44, 83 (1973).CrossRefGoogle Scholar
  193. 181.
    S. C. Singhal and W. L. Worrell, Metall. Trans. 44, 1125 (1973).CrossRefGoogle Scholar
  194. 182.
    D. G. Pettifor, J. Phys. C 3, 367 (1970).ADSCrossRefGoogle Scholar
  195. 183.
    A. R. Mackintosh and O. K. Andersen, in Electrons at the Fermi Surface, M. Springford, ed., (Cambridge Univ. Press, Cambridge, 1980).Google Scholar
  196. 184.
    D. G. Pettifor, Phys. Rev. Lett. 42, 846 (1979).ADSCrossRefGoogle Scholar
  197. D. G. Pettifor, Solid State Commun. 28, 621 (1978).ADSCrossRefGoogle Scholar
  198. 185.
    J. C. Slater and J. H. Wood, Int. J. Quantum Chem. Suppl. 4, 3 (1971).Google Scholar
  199. 186.
    C. O. Almbladh and U. von Barth, Phys. Rev. B 33, 3307 (1976).ADSCrossRefGoogle Scholar
  200. 187.
    J. Janak, Phys. Rev. B 18, 7165 (1978).ADSCrossRefGoogle Scholar
  201. 188.
    A. R. Williams and R. A. de Groot, J. Chem. Phys. 63, 628 (1975).ADSCrossRefGoogle Scholar
  202. 189.
    A. R. Williams and N. D. Lang, Phys. Rev. Lett. 40, 954 (1978).ADSCrossRefGoogle Scholar
  203. 190.
    A. Zunger, J. P. Perdew, and G. L. Oliver, Solid State Commun. 34, 933 (1980).ADSCrossRefGoogle Scholar
  204. 191.
    J. C. Wheatley, Rev. Mod. Phys. 47, 415 (1975).ADSCrossRefGoogle Scholar
  205. 192.
    J. E. Demuth, P. M. Marcus, and D. W. Jepsen, Phys. Rev. B 11, 1460 (1975).ADSCrossRefGoogle Scholar
  206. 193.
    P. Lee and G. Beni, Phys. Rev. B 15, 2862 (1977).ADSCrossRefGoogle Scholar
  207. 194.
    N. D. Lang and A. R. Williams, Phys. Rev. B 20, 1369 (1979).ADSCrossRefGoogle Scholar
  208. 195.
    D. G. Pettifor, J. Phys. C 3, 367 (1970).ADSCrossRefGoogle Scholar
  209. 196.
    J. F. Janak, A. R. Williams and V. L. Moruzzi, Phys. Rev. B 11, 1522 (1975).ADSCrossRefGoogle Scholar
  210. 197.
    F. J. Himpsel, D. E. Eastman, E. E. Koch, and A. R. Williams, Phys. Rev. 22, 4604 (1980).ADSCrossRefGoogle Scholar
  211. 198.
    M. I. Chodorow, Ph. D. thesis (MIT, 1939), unpublished.Google Scholar
  212. 199.
    C. D. Gelatt, Jr., H. Ehrenreich, and R. E. Watson, Phys. Rev. 15, 1613 (1977).ADSGoogle Scholar
  213. 200.
    P. Thiry, D. Chandesris, J. Leconte, C. Guillot, R. Pinchaux, and Y. Petroff, Phys. Rev. Lett. 43, 82 (1979).ADSCrossRefGoogle Scholar
  214. 201.
    G. A. Burdick, Phys. Rev. 129, 138 (1963).ADSMATHCrossRefGoogle Scholar
  215. 202.
    C. Guillot, Y. Ballu, J. Paigne, J. Lecante, K. P. Join, P. Thirty, R. Pinchaux, Y. Petroff, and L. M. Falicov, Phys. Rev. Lett. 19, 1632 (1977).ADSCrossRefGoogle Scholar
  216. 203.
    D. R. Penn, Phys. Rev. Lett. 42, 921 (1979).ADSCrossRefGoogle Scholar
  217. D. R. Penn, J. Appl. Phys. 50, 7480 (1979).ADSCrossRefGoogle Scholar
  218. 204.
    A. Liebsch, Phys. Rev. Lett. 43, 1431 (1979).ADSCrossRefGoogle Scholar
  219. 205.
    G. Treglia, F. Ducastelle, and D. Spanjaard, Phys. Rev. B 21, 3729 (1980).ADSCrossRefGoogle Scholar
  220. 206.
    D. M. Edwards, Inst. Phys. Conf. Ser. 39, 279 (1978).Google Scholar
  221. 207.
    L. C. Davis and L. A. Feldkamp, J. Appl. Phys. 50, 1944 (1979).ADSCrossRefGoogle Scholar
  222. 208.
    A. H. MacDonald, J. Phys. F 10, 1737 (1980).ADSCrossRefGoogle Scholar
  223. 209.
    L. Hedin, Arkiv. Fysik 30, 231 (1965).Google Scholar
  224. 210.
    W. Brinkman and B. Goodman, Phys. Rev. 149, 597 (1966).ADSCrossRefGoogle Scholar
  225. 211.
    A. B. Kunz, Phys. Rev. B 6, 606 (1972).ADSCrossRefGoogle Scholar
  226. 212.
    J. C. Inkson, J. Phys. C 6, L181 (1973).ADSCrossRefGoogle Scholar
  227. 213.
    L. Dagens and F. Perrot, Phys. Rev. B 8, 1281 (1973).ADSCrossRefGoogle Scholar
  228. 214.
    E. O. Kane, in Proceedings of the Twelfth International Conference on the Physics of Semiconductors, M. H. Pilkuhn, ed., p. 169 (B. G. Teubner, Stuttgart, 1974).CrossRefGoogle Scholar
  229. 215.
    G. Strinati, H. J. Mattausch, and W. Hanke, Phys. Rev. Lett. 45, 290 (1980).ADSCrossRefGoogle Scholar
  230. 216.
    R. E. Watson, J. F. Herbst, L. Hodges, B. I. Lundqvist, and J. W. Wilkins, Phys. Rev. B 13, 1463 (1976).ADSCrossRefGoogle Scholar
  231. 217.
    M. Rasolt and S. H. Vosko, Phys. Rev. B 10, 4195 (1974).ADSCrossRefGoogle Scholar
  232. 218.
    S. B. Nickerson and S. H. Vosko, Phys. Rev. B 14, 4399 (1976).ADSCrossRefGoogle Scholar
  233. 219.
    J. S-Y. Wang and M. Rasolt, Phys. Rev. B 15, 3714 (1977).ADSCrossRefGoogle Scholar
  234. 220.
    M. Rasolt, S. B. Nickerson, and S. H. Vosko, Solid State Commun. 16, 827 (1975).ADSCrossRefGoogle Scholar
  235. 221.
    J. F. Janak, A. R. Williams, and V. L. Moruzzi, Phys. Rev. B 6, 4367 (1972).ADSCrossRefGoogle Scholar
  236. 222.
    L. L. Boyer, Phys. Rev. Lett. 45, 1858 (1980).ADSCrossRefGoogle Scholar
  237. 223.
    N. D. Lang and A. R. Williams, Phys. Rev. Lett. 37, 212 (1976).ADSCrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 1983

Authors and Affiliations

  • A. R. Williams
    • 1
  • U. von Barth
    • 2
  1. 1.IBM Thomas J. Watson Research CenterYorktown HeightsUSA
  2. 2.Institute for Theoretical PhysicsUniversity of LundLundSweden

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