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- W2011431354 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." @default.
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- W2011431354 date "2002-06-26" @default.
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- W2011431354 title "Screened Coulomb interactions in metallic alloys. II. Screening beyond the single-site and atomic-sphere approximations" @default.
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- W2011431354 doi "https://doi.org/10.1103/physrevb.66.024202" @default.
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