Electronic Band Structure and Optical Parameters of Spinel SnMg2O4 by Modified Becke–Johnson Potential
Masood Yousaf1, M. A. Saeed1**, Ahmad Radzi Mat Isa1, Amiruddin Shaari1, H. A. Rahnamaye Aliabad2
1Physics Department, Faculty of Science, Universiti Teknologi Malaysia, Skudai-81310, Johor, Malaysia 2Department of Physics, Hakim Sabzevari University, Iran
Abstract：The electronic band structure and optical parameters of SnMg2O4 are investigated by the first-principles technique based on a new potential approximation known as modified Becke–Johnson (mBJ). The direct band gap values by LDA, GGA and EV-GGA are underestimated significantly as compared to mBJ-GGA, which generally provides the results comparable to the experimental values. Similarly, the present band gap value (4.85 eV) using mBJ-GGA is greatly enhanced to the previous value by EV-GGA (2.823 eV). The optical parametric quantities (dielectric constant, index of refraction, reflectivity, optical conductivity and absorption coefficient) relying on the band structure are presented and examined. The first critical point (optical absorption's edge) in SnMg2O4 occurs at about 4.85 eV. A strong absorption region is observed, extending between 5.4 eV to 25.0 eV. For SnMg2O4, static dielectric constant ε1(0), static refractive index n(0), and the magnitude of the coefficient of reflectivity at zero frequency R(0) are 2.296, 1.515 and 0.0419, respectively. The optoelectronic properties indicate that this material can be successfully used in optical devices.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
. [J]. 中国物理快报, 2012, 29(10): 107401-107401.
Masood Yousaf, M. A. Saeed, Ahmad Radzi Mat Isa, Amiruddin Shaari, H. A. Rahnamaye Aliabad. Electronic Band Structure and Optical Parameters of Spinel SnMg2O4 by Modified Becke–Johnson Potential. Chin. Phys. Lett., 2012, 29(10): 107401-107401.
2012, Vol. 29 
