Screened Coulomb interactions in metallic alloys. II. Screening beyond the single-site and atomic-sphere approximations

Andrei Ruban, S.I. Simak, P.A. Korzhavyi, Hans Lomholt Skriver

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Abstract

A quantitative description of the configurational part of the total energy of metallic alloys with substantial atomic size difference cannot be achieved in the atomic-sphere approximation: It needs to be corrected at least for the multipole-moment interactions in the Madelung part of the one-electron potential and energy. In the case of a random alloy such interactions can be accounted for only by lifting the atomic-sphere and single-site approximations, in order to include the polarization due to local environment effects. Nevertheless, a simple parametrization of the screened Coulomb interactions for the ordinary single-site methods, including the generalized perturbation method, is still possible. We obtained such a parametrization for bulk and surface NiPt alloys, which allows one to obtain quantitatively accurate effective interactions in this system.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume66
Issue number2
Pages (from-to)024202
ISSN0163-1829
DOIs
Publication statusPublished - 2002

Bibliographical note

Copyright (2002) American Physical Society

Keywords

  • ELECTRONIC-STRUCTURE
  • SHORT-RANGE-ORDER
  • TOTAL-ENERGY CALCULATIONS
  • VACANCY-FORMATION ENERGY
  • WAVE BASIS-SET
  • COHERENT-POTENTIAL APPROXIMATION
  • 1ST-PRINCIPLES STATISTICAL-MECHANICS
  • GENERALIZED-PERTURBATION METHOD
  • EFFECTIVE CLUSTER INTERACTIONS
  • FIRST-PRINCIPLES

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