Theoretical prediction of the structural, electronic and optical properties of SnB2O4 (B = Mg, Zn, Cd)

Computational Materials Science

Volumn 51, Issue 1, 2012, Pages 194-205

  Allali, D ^a   Bouhemadou, A ^a,b   Bin Omran, S ^b  

^a FERHAT ABBAS UNIVERSITY   (Algeria)

^b KING SAUD UNIVERSITY   (Saudi Arabia)

Author keywords

A. Spinels; B. Ab initio calculations; D. Electronic structures; D. Optical properties; D. Pressure effect; D. Structural properties

Indexed keywords

A. SPINELS; AB INITIO CALCULATIONS; AUGMENTED PLANE WAVES; BAND GAPS; BULK PROPERTIES; COMPLEX DIELECTRIC FUNCTIONS; DENSITY OF STATE; DIRECT BAND GAP; ENERGY BAND STRUCTURE; ENERGY BANDGAPS; EXCHANGE-CORRELATION POTENTIAL; FREQUENCY-DEPENDENT; GENERALIZED GRADIENT APPROXIMATIONS; INTERNAL PARAMETERS; LITERATURE DATA; LOCAL DENSITY; LOCAL ORBITALS; OPTICAL SPECTRA; PRESSURE DERIVATIVES; QUADRATIC FUNCTION; THEORETICAL PREDICTION; ZERO-FREQUENCY LIMIT;

CALCULATIONS; ELECTRONIC STRUCTURE; ENERGY GAP; LATTICE CONSTANTS; OPTICAL CORRELATION; OPTICAL PROPERTIES; PRESSURE EFFECTS; STRONTIUM COMPOUNDS; ZINC;

STRUCTURAL PROPERTIES;

EID: 80052034215     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.07.046     Document Type: Article

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