Electronic Band Structure and Optical Response of Spinel SnX_(2)O_(4)(X=Mg,Zn)through Modified Becke-Johnson Potential  

作　　者：A.Manzar G.Murtaza R.Khenata S.Muhammad Hayatullah 

机构地区：[1]Department of Physics,Hazara University Mansehra,KPK,Pakistan [2]Materials Modeling Lab,Department of Physics,Islamia College University,Peshawar,Pakistan [3]LPQ3M Laboratory,Institute of Science and Technology,University of Mascara,Algeria [4]Department of Physics and Astronomy,King Saud University,P.O.Box 2455,Riyadh 11451,Saudi Arabia

出　　处：《Chinese Physics Letters》2013年第4期177-180,共4页中国物理快报（英文版）

基　　金：the Deanship of Scientific Research at King Saud University under Grant No RPG-VPP-088.

摘　　要：The modified Becke–Johnson exchange potential approximation is applied to predict the band structure,optical parameters and electron density of SnMg_(2)O_(4)and SnZn_(2)O_(4).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.

关 键 词：APPROXIMATION (4) MODIFIED 

分 类 号：TB3[一般工业技术—材料科学与工程]