Full-potential KKR calculations for MgO and divalent impurities in MgO

Article

关键词: SHAPE-TRUNCATION FUNCTIONS;    HIGH-PRESSURE BEHAVIOR;    ALKALINE-EARTH OXIDES;    GREEN-FUNCTION METHOD;    MAGNESIUM-OXIDE;    ELECTRONIC-STRUCTURE;    ELASTIC PROPERTIES;    LATTICE-DYNAMICS;    SINGLE-CRYSTAL;    CAO;   

DOI  :  10.1103/PhysRevB.66.155117

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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