Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3, and CuN3

Journal of Computational Chemistry

Volumn 29, Issue 2, 2008, Pages 176-184

  Zhu, Weihua ^a   Xiao, Heming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Band structure; Density functional theory; Density of states; Heavy metal azide; Optical properties

Indexed keywords

APPROXIMATION THEORY; BAND STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GRADIENT METHODS; OPTICAL PROPERTIES;

BOND ORDERS; DENSITY OF STATES; GENERALIZED GRADIENT APPROXIMATION; HEAVY METAL AZIDES;

HEAVY METALS;

EID: 37649018799     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20682     Document Type: Article

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