Abstract
We present systematic local-density-functional calculations for the interaction energies of 3d and 4sp impurities (Sc--Br) with vacancies in Cu and Ni crystals. We apply the Kohn-Korringa-Rostoker Green's-function method and evaluate the full anisotropic charge density. The interaction energies are obtained by total-energy calculations and by a newly derived formula based on the Hellmann-Feynman theorem. Both methods agree very well and confirm the experimentally known trends.
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