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Description of an LAPW DF Program (WIEN95)

  • Karlheinz Schwarz
  • Peter Blaha
Part of the Lecture Notes in Chemistry book series (LNC, volume 67)

Summary

Band structure calculations based on density functional (DF) theory using the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN95 code are discussed, mainly in terms of available features but including a few examples. Recent improvements over the local density approximation (LDA), in the form of generalized gradient approximations (GGAs), are mentioned. The calculation of atomic forces allows relaxation of atomic positions and molecular dynamics simulations, in systems with complicated crystal structures, including metallic systems.

Key words

Density functional theory Bandstructure Local Density Approximation (LDA) Generalized Gradient Approximation (GGA) Linearized Augmented Plane Wave (LAPW) Atomic forces 

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References

  1. 1.
    P. Hohenberg and W. Kohn, Phys.Rev. 136, B864 (1964).CrossRefGoogle Scholar
  2. 2.
    W. Kohn and L.J. Sham, Phys.Rev. 140, A1133 (1965).CrossRefGoogle Scholar
  3. 3.
    J. P. Perdew and Y. Wang, Phys.Rev. B 33, 8800 (1986).CrossRefGoogle Scholar
  4. 4.
    J. P. Perdew, inElectronic Structure in Solids (P.Ziesche and H. Eschrig, eds), Akademie Verlag, Berlin, pp. 11 - 20 (1991).Google Scholar
  5. 5.
    B.G. Johnson, P.M.W. Gill and J.A. Pople, J.Chem.Phys. 98, 5612 (1993).CrossRefGoogle Scholar
  6. 6.
    D. J. Singh, Planewaves, pseudopotentials and the LAPW method, Kluwer Academic Publishers, Boston, Dordrecht, London (1994).Google Scholar
  7. 7.
    P. Blaha, K. Schwarz, P. Dufek, and R. Augustyn, Computer Code WIEN95 (1995): an improved and updated Unix version of the originally copyrighted WIEN code, which was published by P.Blaha, K. Schwarz, P. I. Sorantin and S. B. Trickey, Comput. Phys. Commun. 59, 399 (1990).Google Scholar
  8. 8.
    D. J. Singh, Phys.Rev.B 43, 6388 (1991).CrossRefGoogle Scholar
  9. 9.
    P. Dufek, PhD Thesis, Technical University Vienna (1994).Google Scholar
  10. 10.
    K. Schwarz and P Mohn, J. Phys. F. Metal Phys. 14, L129 (1984).CrossRefGoogle Scholar
  11. 11.
    R. Yu, D.J. Singh, and H. Krakauer, Phys. Rev. B. 43, 6411 (1991).CrossRefGoogle Scholar
  12. 12.
    J. M Soler, and A.R. Williams, Phys. Rev. B. 40, 1560 (1989).CrossRefGoogle Scholar
  13. 13.
    B. Kohler, S. Wilke, M. Scheffler, R. Kouba, and C. Ambrosch-Draxl, Comp. Phys. Commun. 94, 31 (1996).CrossRefGoogle Scholar
  14. 14.
    H.G. Krimmel, J. Ehmann, C. Elsasser, M. Fahnle, and J.M. Soler, Phys. Rev. B. 50 8846 (1994).CrossRefGoogle Scholar
  15. 15.
    P. Pulay, Mol. Phys. 17, 197 (1969).CrossRefGoogle Scholar
  16. 16.
    P. Bagno, O. Jepsen and O. Gunnarsson, Phys.Rev. B 40, 1997 (1989).Google Scholar
  17. 17.
    P. Dufek, P. Blaha, V. Sliwko and K. Schwarz, Phys. Rev. B 49, 10170 (1994).CrossRefGoogle Scholar
  18. 18.
    P. Dufek, P. Blaha, and K. Schwarz, Phys. Rev. B 51, 4122 (1995).CrossRefGoogle Scholar
  19. 19.
    K. Schwarz, Phase Transitions 52, 109 (194).Google Scholar
  20. 20.
    P. Blaha, K. Schwarz, P. Dufek, G. Vielsack, and W. Weber, Z. Naturf. 48a, 129 (1993).Google Scholar
  21. 21.
    P. Blaha, K. Schwarz and R Herzig, Phys.Rev.Lett. 54, 1192 (1985).CrossRefGoogle Scholar
  22. 22.
    P. Blaha and K. Schwarz, Hyperf. Interact. 52, 153 (1989).CrossRefGoogle Scholar
  23. 23.
    P. Blaha, D. J. Singh, P. I. Sorantin and K. Schwarz, Phys.Rev. B 46, 1321 (1992).CrossRefGoogle Scholar
  24. 24.
    W. Tröger, T. Butz, P. Blaha and K. sSchwarz, Hyperf. Interact. 80, 1109 (1993).CrossRefGoogle Scholar
  25. 25.
    P. Blaha, K. Schwarz and P. H. Dederichs, Phys.Rev B 37, 2792 (1988).CrossRefGoogle Scholar
  26. 26.
    P. Blaha and K. Schwarz, J. Phys. F: Met. Phys. 17, 899 (1987).CrossRefGoogle Scholar
  27. 27.
    P. Blaha, Hyperf. Interact. 60, 773 (1990).CrossRefGoogle Scholar
  28. 28.
    K. Schwarz, C. Ambrosch-Draxl, and P. Blaha, Phys.Rev B 42, 2051 (1990).CrossRefGoogle Scholar
  29. 29.
    C. Ambrosch-Draxl, P. Blaha and K. Schwarz, Phys.Rev B 44, 5141 (1991).CrossRefGoogle Scholar
  30. 30.
    P.Dufek, K.Schwarz and P.Blaha, Phys.Rev. B 48, 12672 (1993).CrossRefGoogle Scholar
  31. 31.
    P. Blaha and K. Schwarz, J.Mol.Struct. (Theochem) 261, 355 (1992).CrossRefGoogle Scholar
  32. 32.
    K. Schwarz and P. Blaha, Z.Naturforsch. 47a, 197 (1992).Google Scholar
  33. 33.
    P. Dufek, P. Blaha, and K. Schwarz, Phys. Rev. Lett. 75, 3545 (1995).CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1996

Authors and Affiliations

  • Karlheinz Schwarz
    • 1
  • Peter Blaha
    • 1
  1. 1.Institut für Technische ElektrochemieTechnische Universität WienViennaAustria

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