Ab initio investigations of structural, elastic and electronic properties of ZnSiP 2: Pressure effect

Computational Materials Science

Volumn 65, Issue , 2012, Pages 520-527

  Arab, F ^a   Ali Sahraoui, F ^a   Haddadi, K ^a   Louail, L ^a  

^a FERHAT ABBAS UNIVERSITY   (Algeria)

Author keywords

Density functional theory; Elastic properties; Electronic properties; Phase transition; Pressure effect

Indexed keywords

AB INITIO INVESTIGATION; CHALCOPYRITE STRUCTURES; CHEMICAL BONDINGS; DENSITY OF STATE; DIRECT BAND GAP; DISTRIBUTION ANALYSIS; ELASTIC PROPERTIES; GENERALIZED GRADIENT APPROXIMATIONS; PLANE WAVE; POLYCRYSTALLINE; ROCK SALT; ROCK-SALT STRUCTURE; ROCKSALT-TYPE STRUCTURE; STRUCTURAL PARAMETER; STRUCTURAL PHASE TRANSITION; THEORETICAL RESULT;

CHEMICAL BONDS; COPPER COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; PHASE TRANSITIONS; PRESSURE EFFECTS;

ELECTRONIC PROPERTIES;

EID: 84867850023     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.08.012     Document Type: Article

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