Ab-initio study of the structural, linear and nonlinear optical properties of CdAl2Se4 defect-chalcopyrite

Journal of Solid State Chemistry

Volumn 183, Issue 1, 2010, Pages 46-51

  Ouahrani, T ^a   Reshak, Ali H ^b   Khenata, R ^c   Amrani, B ^c   Mebrouki, M ^a   Otero de la Roza, A ^d   Luana V ^d  

^a UNIVERSITY OF TLEMCEN   (Algeria)

^b UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

^c UNIVERSITÉ DE MASCARA   (Algeria)

^d UNIVERSITY OF OVIEDO   (Spain)

Author keywords

Electronic properties; FP LAPW; GGA WC; Linear and nonlinear optical properties

Indexed keywords

AB INITIO; BRILLOUIN ZONES; BULK MODULUS; CONDUCTION-BAND MINIMUM; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY OF STATE; ELECTRON ENERGY LOSS; ENERGY BANDGAPS; EXCHANGE CORRELATION ENERGY; FP-LAPW; FREQUENCY-DEPENDENT; FULL POTENTIAL-LINEARIZED AUGMENTED PLANE WAVES; GENERALIZED GRADIENT APPROXIMATIONS; GGA-WC; IMAGINARY PARTS; LATTICE PARAMETERS; NON-LINEAR OPTICAL PROPERTIES; OPTICAL FREQUENCY; PRESSURE DERIVATIVES; SECOND-ORDER NONLINEAR OPTICAL; SPECTRAL FEATURE; TOTAL ENERGY; VALENCE-BAND MAXIMUMS; ZERO-FREQUENCY LIMIT;

BAND STRUCTURE; COPPER COMPOUNDS; DEFECT DENSITY; DENSITY FUNCTIONAL THEORY; ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ENERGY DISSIPATION; LITHIUM BATTERIES; ORGANIC POLYMERS; REFRACTIVE INDEX;

NONLINEAR OPTICS;

EID: 73349138556     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2009.09.034     Document Type: Article

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