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Screened Coulomb interactions in metallic alloys. II. Screening beyond the single-site and atomic-sphere approximations
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0002-9920-5393
2002 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 66, no 2Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2002. Vol. 66, no 2
Keyword [en]
generalized-perturbation method, 1st-principles statistical-mechanics, coherent-potential approximation, effective cluster interactions, total-energy calculations, vacancy-formation energy, short-range-order, wave basis-set, electronic-structure, first-principles
National Category
Condensed Matter Physics
URN: urn:nbn:se:kth:diva-21798DOI: 10.1103/PhysRevB.66.024202ISI: 000177338400047OAI: diva2:340496
QC 20100525 NR 20140804Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2012-02-13Bibliographically approved

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Ruban, Andrei V.Korzhavyi, Pavel A.
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