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Unoccupied Electronic States pp 25–49Cite as

Band-structure methods

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References

  1. P.C. Hohenberg, W. Kohn: Phys. Rev. 136, B864–871 (1964)

    Google Scholar 

  2. W. Kohn, L.J. Sham: Phys. Rev. 140, A1130–1138 (1965)

    Google Scholar 

  3. A.K. Rajagopal: “Theory of Inhomogeneous Electron Systems: Spin-Density-Functional Formalism”, in Advan. Chem. Phys., ed. by I. Prigogine, S.A. Rice, Vol. 41 (Addison-Wesley, New York 1980) pp. 59–193

    Google Scholar 

  4. D.D. Koelling: Rep. Prog. Phys. 48, 139–212 (1981)

    Google Scholar 

  5. S. Lundqvist, N.H. March (eds.): The Theory of the Inhomogeneous Electron Gas (Plenum, New York 1983)

    Google Scholar 

  6. J. Callaway, N.H. March: “Density Functional Methods: Theory and Applications”, in Solid State Physics, ed. by H. Ehrenreich, F. Seitz, D. Turnbull, Vol. 38 (Academic, New York 1984) pp. 135–221

    Google Scholar 

  7. U. von Barth: “Density Functional Theory for Solids”, in The Electronic Structure of Complex Systems, ed. by P. Phariseau, W.M. Temmerman, NATO ASI Series B, Vol. 113 (Plenum, New York, 1984) pp. 67–140

    Google Scholar 

  8. R.M. Dreizler, J. da Providencia (eds.): Density Functional Methods in Physics, NATO ASI Series B, Vol. 123 (Plenum, New York 1985)

    Google Scholar 

  9. W.E. Pickett: Comments on Solid State Phys. 12, 1–15 (1985)

    Google Scholar 

  10. W.E. Pickett: Comments on Solid State Phys. 12, 57–68 (1985)

    Google Scholar 

  11. R.O. Jones, O. Gunnarsson: Rev. Mod. Phys. 61, 689–746 (1989)

    Google Scholar 

  12. O. Gunnarsson, B.I. Lundqvist: Phys. Rev. B 13, 4274–4298 (1976)

    Google Scholar 

  13. L. Hedin, S. Lundqvist: J. Phys. C4, 2064–2083 (1971)

    Google Scholar 

  14. U. von Barth, L. Hedin: J. Phys. C5, 1629–1642 (1972)

    Google Scholar 

  15. D.M. Ceperley, B.J. Alder: Phys. Rev. Lett. 49, 566–569 (1980)

    Google Scholar 

  16. S.H. Vosko, L. Wilk, M. Nusair: Can. J. Phys. 58, 1200–1211 (1980)

    Google Scholar 

  17. Lord Rayleigh: Philos. Mag. 34, 481–502 (1892)

    Google Scholar 

  18. P.P. Ewald: Ann. Phys. (Leipzig) 53, 117–143 (1916)

    Google Scholar 

  19. J. Korringa: Physica 13, 392–400 (1947)

    Google Scholar 

  20. W. Kohn, N. Rostocker: Phys. Rev. 94, 1111–1120 (1954)

    Google Scholar 

  21. P.M. Morse: Proc. Nat. Acad. Sci. US 46, 276–286 (1956)

    Google Scholar 

  22. F.S. Ham, B. Segall: Phys. Rev. 124, 1786–1796 (1961)

    Google Scholar 

  23. B. Segall, F.S. Ham: “The Green's Function Method of Korringa, Kohn, and Rostocker for the Calculation of the Electronic Band Structure of Solids”, in Methods in Computational Physics, ed. B. Alder, S. Fernbach, M. Rotenberg, Vol. 8 (Academic, New York 1968) pp. 251–294

    Google Scholar 

  24. A.R. Williams, S.M. Hu, D.W. Jepsen: “Recent Developments in KKR Theory”, in: Computational Methods in Band Theory, ed. by P.M. Marcus, J.F. Janak, A.R. Williams (Plenum, New York 1971) pp. 157–177

    Google Scholar 

  25. H.L. Davis: “Efficient Numerical Techniques for the Calculation of KKR Structure Constants”, in: Computational Methods in Band Theory, ed. by P.M. Marcus, J.F. Janak, A.R. Williams (Plenum, New York 1971) pp. 183–199

    Google Scholar 

  26. J.M. Ziman: “The Calculation of Bloch Functions” in Solid State Physics, ed. by H. Ehrenreich, F. Seitz, D. Turnbull, Vol. 26 (Academic, New York 1971) pp. 1–101

    Google Scholar 

  27. A.R. Williams, J.F. Janak, V.L. Moruzzi: Phys. Rev. B6, 4509–4517 (1972)

    Google Scholar 

  28. J.S. Faulkner, Phys. Rev. B 19, 6186–6206 (1979)

    Google Scholar 

  29. J.M. Ziman: Proc. Phys. Soc. 86, 337–353 (1965)

    Google Scholar 

  30. P.P. Ewald: Ann. Phys. (Leipzig) 64, 253–287 (1921)

    Google Scholar 

  31. V.L. Moruzzi, J.F. Janak, A.R. Williams: Calculated Electronic Properties of Metals (Pergamon, New York 1978)

    Google Scholar 

  32. J.C. Phillips, L. Kleinman: Phys. Rev. 116, 287–294 (1959)

    Google Scholar 

  33. W.A. Harrison: Pseudopotentials in the Theory of Metals (Benjamin, New York 1966)

    Google Scholar 

  34. V. Heine: “Electronic Structure of Metals”, in The Physics of Metals, ed. by J.M. Ziman, (Cambridge University Press, Cambridge 1969) pp. 1–61

    Google Scholar 

  35. V. Heine: “The Pseudopotential Concept”, in Solid State Physics, ed. by H. Ehrenreich, F. Seitz, D. Turnbull, Vol. 24 (Academic, New York 1970) pp. 1–36

    Google Scholar 

  36. W.E. Pickett: Comp. Phys. Rep. 9, 115–198 (1989)

    Google Scholar 

  37. M.L. Cohen, V. Heine: “The Fitting of Pseudopotentials to Experimental Data and Their Subsequent Applications”, in Solid State Physics, ed. by H. Ehrenreich, F. Seitz, D. Turnbull, Vol. 24 (Academic, New York 1970) pp. 37–248

    Google Scholar 

  38. W.C. Topp, J.J. Hopfield: Phys. Rev. B7, 1295–1303 (1974)

    Google Scholar 

  39. T. Starkloff, J.D. Joannopoulos: Phys. Rev. B 16, 5212–5215 (1977)

    Google Scholar 

  40. G.B. Bachelet, D.R. Hamann, M. Schlüter: Phys. Rev. B26, 4199–4228 (1982)

    Google Scholar 

  41. E.L. Shirley, D.C. Allan, R.M. Martin, J.D. Joannopoulus: Phys. Rev. B40, 3652–3660 (1989)

    Google Scholar 

  42. V. Heine: Phys. Rev. 153, 673–682 (1967)

    Google Scholar 

  43. J. Hubbard: Proc. Phys. Soc. 92, 921–937 (1967)

    Google Scholar 

  44. R.L. Jacobs: J. Phys. C 1, 492–506 (1968)

    Google Scholar 

  45. J. Hubbard, N.W. Dalton: J. Phys. C 1, 1637–1649 (1968)

    Google Scholar 

  46. D.M. Hum, K.C. Wong: J. Phys. C 2, 833–840 (1969)

    Google Scholar 

  47. D.G. Pettifor: J. Phys. C 2, 1051–1069 (1969)

    Google Scholar 

  48. J. Hubbard: J. Phys. C 2, 1222–1229 (1969)

    Google Scholar 

  49. N.W. Dalton: “Approximate KKR Band-Structure Schemes for Transition Metals”, in: Computational Methods in Band Theory, ed. by P.M. Marcus, J.F. Janak, A.R. Williams (Plenum, New York 1971) pp. 225–259

    Google Scholar 

  50. P. Ziesche, G. Lehmann (eds.): Ergebnisse in der Elektronentheorie der Metalle (AkademieVerlag, Berlin 1983)

    Google Scholar 

  51. J.C. Slater: Phys. Rev. 55, 846–851 (1937)

    Google Scholar 

  52. J.C. Slater: Phys. Rev. 92, 603–608 (1953)

    Google Scholar 

  53. M.M. Saffren, J.C. Slater: Phys. Rev. 92, 1126–1128 (1953)

    Google Scholar 

  54. D.D. Koelling: Phys. Rev. B2, 290–298 (1970)

    Google Scholar 

  55. H. Bross, G. Bohn, G. Meister, W. Schubb, H. Stöhr: Phys. Rev. B2, 3098–3103 (1970)

    Google Scholar 

  56. O.K. Andersen: Phys. Rev. B 12, 3060–3083 (1975)

    Google Scholar 

  57. D.D. Koelling, G. Arbman: J. Phys. F5, 2041–2054 (1975)

    Google Scholar 

  58. O. Jepsen, J. Madsen, O.K. Andersen: Phys. Rev. B 18, 605–615 (1978)

    Google Scholar 

  59. E. Wimmer, H. Krakauer, M. Weinert, A.J. Freeman: Phys. Rev. B 24, 864–875 (1981)

    Google Scholar 

  60. O.K. Andersen: “Linear Methods in Band Theory”, in The Electronic Structure of Complex Systems, ed. by P. Phariseau, W. M. Temmerman, NATO ASI Series B, Vol. 113 (Plenum, New York, 1984) pp. 11–66

    Google Scholar 

  61. L.F. Mattheiss, D.R. Hamann: Phys. Rev. B33, 823–840 (1986)

    Google Scholar 

  62. P. Blaha, K. Schwarz, P. Sorantin, S. B. Trickey: Comp. Phys. Commun. 59, 399–415 (1990)

    Google Scholar 

  63. O.K. Andersen: “Linearized Band Structure Methods”, in Lect. Notes Phys., Vol. 283 (Springer, Berlin, Heidelberg 1987) pp. 1–57

    Google Scholar 

  64. H.L. Skriver: The LMTO Method (Springer, Berlin, Heidelberg 1984)

    Google Scholar 

  65. O. Gunnarsson, O. Jepsen, O.K. Andersen: Phys. Rev. B27, 7144–7168 (1979)

    Google Scholar 

  66. A.R. Williams, J. Kübler, C.D. Gelatt: Phys. Rev. B 19, 6094–6118 (1979)

    Google Scholar 

  67. J.W. Davenport: Phys. Rev. B29, 2896–2904 (1984)

    Google Scholar 

  68. G.W. Fernando, J.W. Davenport, R.E. Watson, M. Weinert: Phys. Rev. B 40, 2757–2766 (1989)

    Google Scholar 

  69. H. Bross, G.M. Fehrenbach: Z. Phys. B81, 233–243 (1990)

    Google Scholar 

  70. A.R. Williams, J. van W. Morgan: J. Phys. C 7, 37–60 (1974)

    Google Scholar 

  71. M. Weinert, E. Wimmer, A.J. Freeman: Phys. Rev. B26, 4571–4578 (1982)

    Google Scholar 

  72. H.J.F. Jansen, A.J. Freeman: Phys. Rev. B30, 561–569 (1984)

    Google Scholar 

  73. M. Methfessel: Phys. Rev. B38, 1537–1540 (1988)

    Google Scholar 

  74. H. Bross, K.H. Anthony: Phys. Status Solidi 22, 667–682 (1967)

    Google Scholar 

  75. F. Beleznay, M.J. Lawrence: J. Phys. C 1, 1288–1295 (1968)

    Google Scholar 

  76. P. Ziesche: J. Phys. C7, 1085–1097 (1974)

    Google Scholar 

  77. R.G. Newton: Phys. Rev. Lett. 65, 2031–2034 (1990)

    Google Scholar 

  78. R.H. Lasseter, P. Soven: Phys. Rev. B8, 2476–2484 (1973)

    Google Scholar 

  79. B. Segall, A.-B. Chen: Phys. Rev. B 16, 2556–2563 (1977)

    Google Scholar 

  80. J.H. Wilkinson: The Algebraic Eigenvalue Problem (Oxford University Press, London 1965)

    Google Scholar 

  81. B.T. Smith, J.M. Boyle, J.J. Dongarra, B.S. Garbow, Y. Ikebe, V.C. Klema, C.B. Moler: Matrix Eigensystem Routines—EISPACK Guide, in Lect. Notes Comp. Sci., ed. by G. Goos, J. Hartmanis, Vol. 6 (Springer, Berlin, Heidelberg 1976)

    Google Scholar 

  82. B.N. Parlett: The Symmetric Eigenvalue Problem (Prentice-Hall, Englewood Cliffs 1980)

    Google Scholar 

  83. J.J. Dongarra, C.B. Moler, J.R. Bunch, G.W. Stewart: LINPACK User's Guide (SIAM, Philadelphia 1979)

    Google Scholar 

  84. L.F. Mattheiss, J.H. Wood, A.C. Switendick: “A Procedure for Calculating Electronic Energy Bands Using Symmetrized Augmented Plane Waves”, in Methods in Computational Physics, ed. B. Alder, S. Fernbach, M. Rotenberg, Vol. 8 (Academic, New York 1968) pp. 63–147

    Google Scholar 

  85. J.F. Janak, A.R. Williams, V.L. Moruzzi: Phys. Rev. B11, 1522–1536 (1975)

    Google Scholar 

  86. M. Methfessel, A.T. Paxton: Phys. Rev. B40, 3616–3621 (1989)

    Google Scholar 

  87. D.J. Chadi, M.L. Cohen: Phys. Rev. B8, 5747–5753 (1973)

    Google Scholar 

  88. H.J. Monkhorst, J.D. Pack: Phys. Rev. B 13, 5188–5192 (1976)

    Google Scholar 

  89. S. Froyen: Phys. Rev. B39, 3168–3172 (1989)

    Google Scholar 

  90. L. Macot, B. Frank: Phys. Rev. B41, 4469–4474 (1990)

    Google Scholar 

  91. A. Bansil: Sol. State Commun. 16, 885–889 (1975)

    Google Scholar 

  92. W.R. Fehlner, S.B. Nickerson, S.H. Vosko: Sol. State Commun. 19, 83–86 (1976)

    Google Scholar 

  93. W.R. Fehlner, S.H. Vosko: Can. J. Phys. 54, 2159–2169 (1976)

    Google Scholar 

  94. G. Gilat, L.J. Raubenheimer: Phys. Rev. 144, 390–395 (1966)

    Google Scholar 

  95. O. Jepsen, O.K. Andersen: Solid State Commun. 9, 1763–1767 (1971)

    Google Scholar 

  96. G. Lehmann, M. Taut: Phys. Status Solidi B57, 469–477 (1972)

    Google Scholar 

  97. P.T. Coleridge, J. Molenaar, A. Lodder: J. Phys. C 15, 6943–6953 (1982)

    Google Scholar 

  98. J.E. Müller, J.W. Wilkins: Phys. Rev. B29, 4331–4348 (1984)

    Google Scholar 

  99. M.S. Methfessel, M.H. Boon, F.M. Mueller: J. Phys. C 20, 1069–1077 (1986)

    Google Scholar 

  100. R. Zeller: Z. Phys. B 72, 79–85 (1988)

    Google Scholar 

  101. J.F. Janak: Phys. Rev. B9, 3985–3988 (1974)

    Google Scholar 

  102. J. van W. Morgan: J. Phys. C 10, 1181–1202 (1977)

    Google Scholar 

  103. M. Weinert: J. Math. Phys. 22, 2433–2439 (1981)

    Google Scholar 

  104. J.E. Müller, R.O. Jones, J. Harris: J. Chem. Phys. 79, 1874–1884 (1983)

    Google Scholar 

  105. P.J. Feibelman: Phys. Rev. B33, 719–725 (1986)

    Google Scholar 

  106. N. Stefanou, R. Zeller, P.H. Dederichs: Phys. Rev. B36, 6372–6382 (1987)

    Google Scholar 

  107. P.H. Dederichs, R. Zeller: Phys. Rev. B 28, 5462–5472

    Google Scholar 

  108. J. Treusch, R. Sandrock: Phys. Status Solidi 16, 487–497 (1966)

    Google Scholar 

  109. X. Gonze, J.P. Vigneron and J.-P. Michenaud: J. Phys.: Condens. Matter 1, 525–540 (1989)

    Google Scholar 

  110. A. Zunger, M.L. Cohen: Phys. Rev. B 19, 568–582 (1979)

    Google Scholar 

  111. J.R. Chelikowsky, T.J. Wagener, J.H. Weaver, A. Jin: Phys. Rev. B44, 9644–9651 (1989)

    Google Scholar 

  112. M.S. Hybertsen, S.G. Louie: Phys. Rev. B34, 5390–5413 (1986)

    Google Scholar 

  113. J.L. Martins, M.L. Cohen: Phys. Rev. B37, 6134–6138 (1988)

    Google Scholar 

  114. D.R. Hamann: Phys. Rev. B40, 2980–2987 (1989)

    Google Scholar 

  115. D. Vanderbilt: Phys. Rev. B41, 7892–7895 (1990)

    Google Scholar 

  116. N. Troullier, J.L. Martins: Solid State Commun. 74, 613–616 (1990)

    Google Scholar 

  117. A.M. Rappe, K.M. Rabe, E. Kaxiras, J.D. Joannopoulus: Phys. Rev. B 41, 1227–1230 (1990)

    Google Scholar 

  118. R. Podloucky, R. Zeller, P.H. Dederichs: Phys. Rev. B22, 5777–5790 (1980)

    Google Scholar 

  119. R. Zeller: J. Phys. C20, 2347–2360 (1987)

    Google Scholar 

  120. C. Koenig, E. Daniel: J. Physique Lett. 42, L193–L195 (1981)

    Google Scholar 

  121. F. Beeler, O.K. Andersen, M. Scheffler: Phys. Rev. B41, 1603–1624 (1990)

    Google Scholar 

  122. A. Zunger: “Electronic Structure of 3d Transition-Atom Impurities in Semiconductors”, in Solid State Physics, ed. by H. Ehrenreich, D. Turnbull, Vol. 39 (Academic, New York 1986) pp. 275–464

    Google Scholar 

  123. K.H. Johnson: J. Chem. Phys. 49, 3085–3095 (1966)

    Google Scholar 

  124. W.L. Schaich: Phys. Rev. B29, 6513–6519 (1984)

    Google Scholar 

  125. M. Abramowitz, I.A. Stegun (eds.): Handbook of Mathematical Functions, 9th printing (Dover, New York 1972)

    Google Scholar 

  126. J.L. Beeby: J. Phys. C 1, 82–87 (1968)

    Google Scholar 

  127. J.B. Pendry: Low Energy Electron Diffraction (Academic, London 1974)

    Google Scholar 

  128. J.M. MacLaren, S. Crampin, D.D. Vvedensky, R.C. Albers, J.B. Pendry: Comp. Phys. Commun. 60, 365–389 (1990)

    Google Scholar 

  129. F. Maca, M. Schefffer: Comp. Phys. Commun. 51, 381–390 (1988)

    Google Scholar 

  130. J.E. Inglesfield, G.A. Benesh: Phys. Rev. B37, 6682–6700 (1988)

    Google Scholar 

  131. J.M. MacLaren, X.-G. Zhang, A. Gonis, S. Crampin: Phys. Rev. B40, 9955–9958 (1989)

    Google Scholar 

  132. P. Krüger, J. Pollmann: Phys. Rev. B38, 10578–10599 (1988)

    Google Scholar 

  133. H. Ehrenreich, L.M. Schwartz: “The Electronic Structure of Alloys”, in Solid State Physics, ed. by H. Ehrenreich, F. Seitz, D. Turnbull, Vol. 31 (Academic, New York 1982) pp. 149–286

    Google Scholar 

  134. B.L. Gyorffy, G.M. Stocks: “Electronic States in Random Substitutional Alloys: the CPA and beyond”, in Electrons in Disordered Metals and at Metallic Surfaces, ed. by P. Phariseau, B.L. Gyorffy, L. Scheire, NATO ASI Series B, Vol. 42 (Plenum, New York, 1979) pp. 89–192

    Google Scholar 

  135. W.M. Temmerman, Z. Szotek: Comp. Phys. Rep. 5, 173–220 (1987)

    Google Scholar 

  136. H. Akai: J. Phys.: Condens. Matter 1, 8045–8063 (1989)

    Google Scholar 

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John C. Fuggle Ph. D. John E. Inglesfield Ph. D.

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Zeller, R. (1992). Band-structure methods. In: Fuggle, J.C., Inglesfield, J.E. (eds) Unoccupied Electronic States. Topics in Applied Physics, vol 69. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3540541624_12

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