First-principles study of structural, elastic, electronic and optical properties of perovskites XCaH3 (X = Cs and Rb) under pressure

Solid State Sciences

Volumn 12, Issue 4, 2010, Pages 587-596

  Ghebouli, B ^a   Ghebouli, M A ^b   Fatmi, M ^a  

^a FERHAT ABBAS UNIVERSITY   (Algeria)

^b UNIVERSITY OF BORDJ BOU ARRERIDJ   (Algeria)

Author keywords

Born effective charge; Mulliken charge population; Optical properties; Perovskites; Structural and electronic properties

Indexed keywords

ABSORPTION SPECTROSCOPY; CALCULATIONS; CESIUM; CESIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY DISSIPATION; ENERGY GAP; OPTICAL PROPERTIES; PEROVSKITE; REFRACTIVE INDEX; RUBIDIUM COMPOUNDS;

BORN EFFECTIVE CHARGE; DIELECTRIC FUNCTIONS; ELECTRONIC AND OPTICAL PROPERTIES; EXTINCTION COEFFICIENTS; FIRST-PRINCIPLES STUDY; MULLIKEN CHARGES; STATIC DIELECTRIC CONSTANTS; STRUCTURAL AND ELECTRONIC PROPERTIES;

STRUCTURAL PROPERTIES;

EID: 77950297253     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2010.01.009     Document Type: Article

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