First-principles study of structural, elastic, electronic and optical properties of orthorhombic NaAlF4

Computational Materials Science

Volumn 50, Issue 10, 2011, Pages 2822-2827

  Liu, Qi Jun ^a   Liu, Zheng Tang ^a   Feng, Li Ping ^a   Tian, Hao ^a  

^a NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO TOTAL ENERGY; CHEMICAL BONDINGS; COMPLEX CONDUCTIVITY; COMPLEX DIELECTRIC FUNCTIONS; DENSITY OF STATE; DIRECT BAND GAP; EXTINCTION COEFFICIENTS; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; LOSS FUNCTIONS; PLANE WAVE; STRUCTURAL PARAMETER; ULTRASOFT PSEUDOPOTENTIALS; YOUNG'S MODULUS;

CALCULATIONS; CHEMICAL BONDS; DEBYE TEMPERATURE; REFRACTIVE INDEX; SODIUM;

DENSITY FUNCTIONAL THEORY;

EID: 79959518919     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.04.037     Document Type: Article

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