Hybrid density-functional calculations of structural, elastic and electronic properties for a series of cubic perovskites CsMF 3 (M = Ca, Cd, Hg, and Pb)

Computational Materials Science

Volumn 58, Issue , 2012, Pages 101-112

  Ma, C G ^a   Brik, M G ^a  

^a UNIVERSITY OF TARTU   (Estonia)

Author keywords

Basis set optimization; Elastic properties; Hybrid density functionals; Pressure effect

Indexed keywords

BASIS SET OPTIMIZATION; BASIS SETS; CRYSTALLOGRAPHIC AXES; CUBIC PEROVSKITE; DENSITY-FUNCTIONAL CALCULATIONS; ELASTIC ANISOTROPY; ELASTIC PROPERTIES; HYBRID DENSITY FUNCTIONAL THEORY; HYBRID DENSITY-FUNCTIONALS; PEROVSKITE CRYSTAL; PRESSURE COEFFICIENTS; YOUNG'S MODULUS;

CALCIUM; ELASTIC MODULI; ELASTICITY; ELECTRONIC PROPERTIES; HYDROSTATIC PRESSURE; LATTICE CONSTANTS; LEAD; OPTIMIZATION; PEROVSKITE; PRESSURE EFFECTS;

DENSITY FUNCTIONAL THEORY;

EID: 84857728202     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.02.016     Document Type: Article

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