Ab initio investigation of the structural, elastic and electronic properties of the anti-perovskite TlNCa3

Solid State Communications

Volumn 150, Issue 19-20, 2010, Pages 932-937

  Haddadi, K ^a   Bouhemadou, A ^a,b   Louail, L ^a  

^a FERHAT ABBAS UNIVERSITY   (Algeria)

^b KING SAUD UNIVERSITY   (Saudi Arabia)

Author keywords

A. Perovskite; B. PP PW method; D. Elastic properties; D. Electronic band structure

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO INVESTIGATION; BULK MODULUS; CHARGE DENSITY DISTRIBUTIONS; D. ELASTIC PROPERTIES; DENSITY OF STATE; ELASTIC PROPERTIES; ELECTRONIC BAND STRUCTURE; ENERGY BAND STRUCTURE; EXCHANGE-CORRELATION POTENTIAL; EXPERIMENTAL CONFIRMATION; GENERALIZED GRADIENT APPROXIMATIONS; POISSON'S RATIO; POLYCRYSTALLINE; PRESSURE DEPENDENCE; SHEAR MODULUS; SOUND VELOCITIES; THEORETICAL PREDICTION; YOUNG'S MODULUS;

BAND STRUCTURE; DEBYE TEMPERATURE; ELASTIC CONSTANTS; ELASTIC MODULI; ELASTICITY; ELECTRONIC PROPERTIES; LATTICE CONSTANTS; OXIDE MINERALS; PEROVSKITE; POISSON RATIO;

STRUCTURAL PROPERTIES;

EID: 77950519986     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssc.2010.02.024     Document Type: Article

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