Issue Eur. Phys. J. Appl. Phys. Volume 38, Number 3, June 2007 Page(s) 203 - 210 Section Semiconductors and Related Materials DOI 10.1051/epjap:2007094 Published online 13 June 2007

Eur. Phys. J. Appl. Phys. 38, 203-210 (2007)
DOI: 10.1051/epjap:2007094

Structural, electronic and optical properties of spinel oxides: cadmium gallate and cadmium indate

A. Bouhemadou¹, R. Khenata², D. Rached³, F. Zerarga¹ and M. Maamache<sup>1

1</sup>  Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria
²  Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara, Algeria
³  Applied Materials Laboratory (AML), Electronics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria

a_bouhemadou@yahoo.fr

(Received: 3 January 2007 / Accepted: 12 April 2007 / Published online: 13 June 2007)

Abstract
The structural, electronic and optical properties of two principal representatives of spinel oxides CdGa₂O₄ and CdIn₂O₄ have been investigated using the full-potential augmented plane-wave plus local orbitals method within density functional theory. We used the generalized gradient approximation (GGA) for the exchange-correlation (XC) potential. Moreover, the alternative form of GGA proposed by Engel and Vosko (GGA-EV) is also used for the band structure calculations. The equilibrium lattice constants and the internal parameters are in agreement with the available experimental results. Results obtained for band structure using GGA-EV show a significant improvement over other theoretical work and are closer to the experimental data. The pressure dependence of band gaps is investigated. The dielectric function, reflectivity spectra and refractive index are calculated up to 50 eV. Pressure and volume dependence of the static refractive index have been also calculated.

PACS
71.20.Nr - Semiconductor compounds.
71.15.Ap - Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.).
71.15.Mb - Density functional theory, local density approximation, gradient and other corrections.
78.20.Ci - Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity).

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