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Electronic structure calculations for alloys using the polymorphous coherent potential approximation.

Authors
Keywords
  • Physics
  • Condensed Matter.

Abstract

The Polymorphous Coherent Approximation (PCPA) plays the central role in this study. The PCPA represents an extension of the Coherent Potential Approximation (CPA) in the sense that it treats an alloy model in which all of the atoms are allowed to have distinct charges and potentials. It makes use of the supercells that contain hundreds of atoms. The Madelung potentials at all sites are calculated exactly. The present calculations demonstrate the advantages of the PCPA over the CPA in explaining experiments that depend critically on the charge transfer in an alloy.

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