Theory Department
Max Planck Institute of Microstructure Physics
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Baranov, A. N., Stepanyuk, V. S., Hergert, W., Katsnelson, A. A., Settels, A., Zeller, R., Dederichs, P. H.

Full-potential KKR calculations for MgO and divalent impurities in MgO
Physical Review B 66, pp 155117/1-4 (2002)
We present a detailed investigation of bulk properties of MgO and lattice relaxations around divalent impurities in MgO by means of the full-potential Korringa-Kohn-Rostoker Green's function method. The local-density approximation and the perturbative generalized gradient corrections are used to calculate the lattice constant and bulk modulus of MgO. We obtain a very good description of the ground properties of MgO. Lattice relaxations around divalent impurities in Mgo are determined using an ionic version of the Hellmann-Feynman theorem.

TH-2002-44