Electronic Band Profile and Optical Response of Spinel MgIn2O4 through Modified Becke–Johnson Potential
A. Manzar1, G. Murtaza2**, R. Khenata3,4, S. Muhammad1, Hayatullah1
1Department of Physics, Hazara University Mansehra, KPK, Pakistan 2Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan 3LPQ3M Laboratory, Institute of Science and Technology, University of Mascara, Algeria 4Department of Physics and Astronomy, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
Abstract：We employ the first-principles technique based on the modified Becke–Johnson (BJ) exchange potential for the prediction of the electronic band structure, optical properties, and electron density of the cubic MgIn2O4 spinel compound. It is found that the calculated band gap value with the modified BJ approximation is significantly improved over the results based on the generalized gradient approximation and the local density approximation in comparison to the experimental data. The band gap dependent optical parameters such as the dielectric constant, refractive index, reflectivity, optical conductivity, and electron density are predicted. The optical response suggests that MgIn2O4 is an applicant material in optoelectronic devices in various parts of the energy spectrum like MgAl2O4 and MgGa2O4.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
. [J]. 中国物理快报, 2013, 30(6): 67401-067401.
A. Manzar, G. Murtaza, R. Khenata, S. Muhammad, Hayatullah. Electronic Band Profile and Optical Response of Spinel MgIn2O4 through Modified Becke–Johnson Potential. Chin. Phys. Lett., 2013, 30(6): 67401-067401.
2013, Vol. 30 
