Electronic and Optical Properties of Spinel GeMg2O4 and GeCd2O4
A. Manzar1, G. Murtaza2*, R. Khenata3, 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
Abstract：Oxide spinels have potential applications in optoelectronics and optics fields. In this work the electronic band structure and optical properties of GeMg2O4 and GeCd2O4 are calculated by first principles technique based on the new potential approximation known as the modified Becke–Johnson exchange potential approximation (mBJ). The local density and generalized gradient approximations significantly underestimate the direct band gap values compared to the mBJ. The band gap dependent optical parameters such as dielectric constant, refractive index, reflectivity and optical conductivity are calculated and analyzed. The replacement of the cation is observed and analyzed for the compounds studied and a prominent change is noticed. The replacement of the cation Mg by Cd reduces the band gap and its dependent optical parameters. For device fabrication in different regions of the spectrum this variation is strongly recommended.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
. [J]. 中国物理快报, 2013, 30(12): 127401-127401.
A. Manzar, G. Murtaza, R. Khenata, S. Muhammad, Hayatullah. Electronic and Optical Properties of Spinel GeMg2O4 and GeCd2O4. Chin. Phys. Lett., 2013, 30(12): 127401-127401.
2013, Vol. 30 
