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Effect of Pressure on Electronic Structures and Optical Properties of Rocksalt InN
Ming-yao Xu,Ming Xu*,Man-yi Duan,Qing-ping Hu
Author NameAffiliationE-mail
Ming-yao Xu School of Science, Wuhan Textile University, Wuhan 430073, China  
Ming Xu* Key Lab of Information Materials of Sichuan Province, South-west University for Nationalities,Chengdu 610041, ChinaLab for Low-dimensional Structure Physics, Institute of Solid State Physics and School of Physics and Electronic Engineering, Sichuan Norma hsuming_2001@yahoo.com.cn 
Man-yi Duan School of Science, Wuhan Textile University, Wuhan 430073, ChinaLab for Low-dimensional Structure Physics, Institute of Solid State Physics and School of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610068, China  
Qing-ping Hu School of Science, Wuhan Textile University, Wuhan 430073, China  
Abstract:
The electronic structures and optical properties of rocksalt indium nitride (InN) under pres-sure were studied using the first-principles calculation by considering the exchange and cor-relation potentials with the generalized gradient approximation. The calculated lattice con-stant shows good agreement with the experimental value. It is interestingly found that the band gap energy Eg at the Γ 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 Γ point. Moreover, the optical properties of rocksalt InN were calculated and discussed based on the calculated band structures and electronic density of states.
Key words:  Density functional theory, Electronic structure, Optical property, Rocksalt InN
FundProject:
Effect of Pressure on Electronic Structures and Optical Properties of Rocksalt InN
许明耀,徐明*,段满益,胡庆平
摘要:
用基于密度泛函理论的第一性原理结合广义梯度近似研究了高压下盐岩相InN的电子结构和光学性质. 计算得到的晶格常数与实验值非常吻合,并发现Γ和X的带隙随压力增加而增大,而带隙在L点却并不明显. 计算出Γ点的带隙的压力系数是44 meV/GPa. 讨论计算得到的InN的光学性质,结合能带结构和电子态密度.
关键词:  密度泛函理论,电子结构,光学性质,盐岩相InN
DOI:10.1088/1674-0068/23/03/293-296
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