Electronic structure calculations on alloys using the polymorphous coherent-potential approximation

S. Pella, J. S. Faulkner, G. Malcolm Stocks, Balazs Ujfalussy

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Abstract

We present self-consistent calculations of the electronic density of states of disordered copper-palladium and silver-palladium alloys using the polymorphous coherent-potential approximation and the Korringa-Kohn-Rostoker coherent-potential approximation. We find that the agreement between the theoretical partial density of states of palladium d bands in copper-rich copper-palladium alloys and experiment is significantly improved when the polymorphous coherent-potential approximation is used. The densities of states of silver-palladium alloys calculatecl with the two versions of the coherent-potential approximation are identical and agree with experiment. This indicates that the improved treatment of Coulomb effects in the polymorphous coherent-potential approximation is necessary only for alloys such as copper palladium that have considerable charge transfer.

Original languageEnglish
Article number064203
Pages (from-to)064203-1-064203-5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number6
DOIs
Publication statusPublished - Aug 1 2004

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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