Electronic Band Structure and Optical Response of Spinel SnX2O4 (X = Mg, Zn) 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：The modified Becke–Johnson exchange potential approximation is applied to predict the band structure, optical parameters and electron density of SnMg2O4 and SnZn2O4. The local density approximation, generalized gradient approximation (GGA), EV-GGA significantly underestimate the direct band gap values compared to modified Becke–Johnson approximation. The band gap dependent optical parameters such as dielectric constant, index of refraction, reflectivity, and optical conductivity are calculated and analyzed. A prominent feature of cation replacement is observed and analyzed for these studied compounds. The replacement of the cation Mg by Zn leads to a significant reduction in the value of band gap and consequently affects its dependant optical parameters. This variation is of crucial importance for device fabrication in different regions of the spectrum.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
. [J]. 中国物理快报, 2013, 30(4): 47401-047401.
A. Manzar, G. Murtaza, R. Khenata, S. Muhammad, Hayatullah. Electronic Band Structure and Optical Response of Spinel SnX2O4 (X = Mg, Zn) through Modified Becke–Johnson Potential. Chin. Phys. Lett., 2013, 30(4): 47401-047401.
2013, Vol. 30 
