Effect of Pressure on Electronic Structures and Optical Properties of Rocksalt InN  

压力对岩盐相InN电子结构和光学性质的影响

作　　者：许明耀[1] 徐明[2,3] 段满益[1,3] 胡庆平[1] 

机构地区：[1]武汉纺织大学理学院,武汉430073 [2]西南民族大学信息材料重点实验室,成都610041 [3]四川师范大学物理与电子工程学院和固体物理研究所低维结构物理实验室,成都610068

出　　处：《Chinese Journal of Chemical Physics》2010年第3期293-296,I0001,共5页化学物理学报（英文）

摘　　要：The electronic structures and optical properties of rocksalt indium nitride （INN） under pressure were studied using the first-principles calculation by considering the exchange and correlation potentials with the generalized gradient approximation. The calculated lattice constant shows good agreement with the experimental value. It is interestingly found that the band gap energy Eg at the F or X point remarkably increases with increasing pressure, but Eg at the L point does not increase obviously. The pressure coefficient of Eg is calculated to be 44 meV/GPa at the F point. Moreover, the optical properties of rocksalt InN were calculated and discussed based on the calculated band structures and electronic density of states.

关 键 词：Density functional theory Electronic structure Optical property Rocksalt InN 

分 类 号：O[理学]