Ab-initio study of the structural, linear and nonlinear optical properties of CdAl{sub 2}Se{sub 4} defect-chalcopyrite

Journal Article · Fri Jan 15 00:00:00 EST 2010 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2009.09.034· OSTI ID:21372447

Ouahrani, T ^[1]; Khenata, R; Amrani, B ^[2]; Mebrouki, M ^[1]; Otero-de-la-Roza, A; Luana, V ^[3]

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1. Laboratoire de Physique Theorique, B.P. 119, Universite de Tlemcen, Tlemcen 13000 (Algeria)
2. Laboratoire de Physique Quantique et de Modelisation Mathematique, (LPQ3M), Universite de Mascara, Mascara 29000 (Algeria)
3. Departamento de Quimica Fisica y Analitica, Universidad de Oviedo, 33006 Oviedo (Spain)

The complex density functional theory (DFT) calculations of structural, electronic, linear and nonlinear optical properties for the defect chalcopyrite CdAl{sub 2}Se{sub 4} compound have been reported using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code. We employed the Wu and Cohen generalized gradient approximation (GGA-WC), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure, density of states and the spectral features of the linear and nonlinear optical properties. This compound has a wide direct energy band gap of about 2.927 eV with both the valence band maximum and conduction band minimum located at the center of the Brillouin zone. The ground state quantities such as lattice parameters (a, c, x, y and z), bulk modulus B and its pressure derivative B' are evaluated. We have calculated the frequency-dependent complex epsilon(omega), its zero-frequency limit epsilon{sub 1}(0), refractive index n(omega), birefringence DELTAn(omega), the reflectivity R(omega) and electron energy loss function L(omega). Calculations are reported for the frequency-dependent complex second-order nonlinear optical susceptibilities. We find opposite signs of the contributions of the 2omega and 1omega inter/intra-band to the imaginary part for the dominant component through the wide optical frequency range. - Graphical abstract: Calculated band structure and total density of CdAl{sub 2}Se{sub 4}.

• OSTI ID: 21372447
• Journal Information: Journal of Solid State Chemistry, Vol. 183, Issue 1; Other Information: DOI: 10.1016/j.jssc.2009.09.034; PII: S0022-4596(09)00487-3; Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALUMINIUM SELENIDES
BIREFRINGENCE
BRILLOUIN ZONES
CADMIUM SELENIDES
CHALCOPYRITE
DENSITY FUNCTIONAL METHOD
EV RANGE 01-10
LATTICE PARAMETERS
NONLINEAR OPTICS
NONLINEAR PROBLEMS
REFLECTIVITY
REFRACTIVE INDEX
ALUMINIUM COMPOUNDS
CADMIUM COMPOUNDS
CALCULATION METHODS
CHALCOGENIDES
ENERGY RANGE
EV RANGE
MINERALS
OPTICAL PROPERTIES
OPTICS
PHYSICAL PROPERTIES
REFRACTION
SELENIDES
SELENIUM COMPOUNDS
SULFIDE MINERALS
SURFACE PROPERTIES
VARIATIONAL METHODS
ZONES