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

S. Pella, J. S. Faulkner, G. Malcolm Stocks, B. Újfalussy

Research output: Contribution to journalArticle

6 Citations (Scopus)

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
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number6
DOIs
Publication statusPublished - Aug 2004

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Palladium alloys
Palladium
Silver alloys
Electronic structure
Copper
palladium alloys
electronic structure
silver alloys
palladium
approximation
Electronic density of states
copper
Copper alloys
Charge transfer
Experiments
copper alloys
charge transfer
electronics

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic structure calculations on alloys using the polymorphous coherent-potential approximation. / Pella, S.; Faulkner, J. S.; Stocks, G. Malcolm; Újfalussy, B.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 70, No. 6, 064203, 08.2004.

Research output: Contribution to journalArticle

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