Application of the screened Korringa-Kohn-Rostoker method

Nassrin Y. Moghadam, G. M. Stocks, B. Ujfalussy, W. A. Shelton, A. Gonis, J. S. Faulkner

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6 Citations (Scopus)

Abstract

In the familiar Korringa-Konn-Rostoker (KKR) or Green function method, wave propagation between scattering sites is described by the so-called structure constants of the lattice (KKR structure constants), where these quantities are treated as having infinite spatial extent. In a recent development, it has been shown that the KKR method can be formulated in terms of screened structure constants that are of finite range (the screened KKR method). Here, we present an alternative formulation of the screened KKR method that is derived from simple manipulations of the multiple-scattering equations. We carry out density-of-states and total-energy calculations for spin-polarized and non-spin-polarized materials using the method. We point out possible unphysical features of the method.

Original languageEnglish
Pages (from-to)5505-5515
Number of pages11
JournalJournal of Physics Condensed Matter
Volume11
Issue number28
DOIs
Publication statusPublished - Dec 1 1999

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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    Moghadam, N. Y., Stocks, G. M., Ujfalussy, B., Shelton, W. A., Gonis, A., & Faulkner, J. S. (1999). Application of the screened Korringa-Kohn-Rostoker method. Journal of Physics Condensed Matter, 11(28), 5505-5515. https://doi.org/10.1088/0953-8984/11/28/311