Interaction energies of impurities in Cu and Ni
- 4 June 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 64 (23) , 2803-2806
- https://doi.org/10.1103/physrevlett.64.2803
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.Keywords
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