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An Alternative APW Technique: Theory and Application to Copper

  • Dale Dean Koelling
Part of the The IBM Research Symposia Series book series (IRSS)

Abstract

The variational formulation for the solution of the periodic potential problem has been known for some time1. Thus, the development of a new band structure method usually consists of creating a basis function set which has some convenient features. What is to be described here is a variant of the APW basis function set.

Keywords

Energy Band Radial Function Secular Equation Augmented Plane Wave Single Particle Wave Function 
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

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    J. C. Slater, “An Augmented Plane Wave Method for the Periodic Potential Problem”, Phys. Rev. 92, 603 (1953); M.M. Saffren and J.Co Slater, “An Augmented Plane Wave Method for the Periodic Potential Problem II”, Phys. Rev. 92, 1126 (1953).CrossRefGoogle Scholar
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    The procedure used is a modified version of the FOVRG routine of Loucks with c−1 = 0. Sec. App. 7 of T. Loucks, Augmented Plane Wave Method, W.A. Benjamin, Neirf York (1967).Google Scholar
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    A detailed discussion of this convergence and speed questions is given in Appendix B of ref. 6. 32Google Scholar
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    These are the same quantities defined to study the effects of the-warping of the muffin-tin potential. See ref. 8.Google Scholar

Copyright information

© Plenum Press, New York 1971

Authors and Affiliations

  • Dale Dean Koelling
    • 1
  1. 1.Magnetic Theory GroupNorthwestern UniversityEvanstonUSA

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