Calculating properties with the polymorphous coherent-potential approximation

B. Ujfalussy, J. Faulkner

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

The formulas for calculating properties of an alloy such as the density of states, the charge density, and the Bloch spectral density function are derived from multiple-scattering theory for the polymorphous coherent-potential approximation (PCPA). The chemical shifts obtained for three alloy systems using the PCPA, the Korringa-Kohn-Rostoker CPA, and the locally self-consistent multiple-scattering method are compared with experiment. A significant improvement in the treatment of Coulomb effects is achieved using the PCPA with only a little more computational effort than for the older isomorphous CPA’s.

Original languageEnglish
Pages (from-to)12005-12016
Number of pages12
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume61
Issue number18
DOIs
Publication statusPublished - Jan 1 2000

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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