Journal Article

PreJuSER-25980

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Full-potential KKR-calculations for MgO and divalent impurities in MgO

Baranov, A. N. ; Stepanyuk, V. S. ; Hergert, W. ; Katsnelson, A. A. ; Settels, A.FZJ* ; Zeller, R.FZJ* ; Dederichs, P. H.FZJ*

2002
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/1557  doi:10.1103/PhysRevB.66.155117

Abstract: 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.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie III (IFF-TH-III)

Research Program(s):

1. Kondensierte Materie (M02)

Appears in the scientific report 2002
Notes: This version is available at the following Publisher URL: http://prb.aps.org

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