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• W2030443872 abstract "We present calculations for the vacancy formation energies of some 3d and 4d fcc and hcp transition metals using local density functional theory. We have developed a full potential extension of the KRR-Green's function method and show how reliable total energies can be calculated. For Cu and Ag our calculated vacancy formation energies are within 0.1 eV in agreement with experiments. For the other metals the agreement is reasonable in view of the greater experimental uncertainties." @default.
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• W2030443872 date "1991-07-01" @default.
• W2030443872 modified "2023-09-27" @default.
• W2030443872 title "Vacancy formation energies of fcc transition metals calculated by a full potential green's function method" @default.
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• W2030443872 doi "https://doi.org/10.1016/0038-1098(91)90474-a" @default.
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