https://doi.org/10.1051/epjap:2007094
Structural, electronic and optical properties of spinel oxides: cadmium gallate and cadmium indate
1
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
Corresponding author: a_bouhemadou@yahoo.fr
Received:
3
January
2007
Accepted:
12
April
2007
Published online:
13
June
2007
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)
© EDP Sciences, 2007
