中国物理B ›› 2009, Vol. 18 ›› Issue (7): 2938-2944.doi: 10.1088/1674-1056/18/7/054

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Electronic and optical properties of the zinc-blende structured LiZnN under pressure

常景, 兰俊卿, 艾琼, 陈向荣   

  1. School of Physical Science and Technology, Sichuan University, Chengdu 610064, China
  • 收稿日期:2008-11-18 修回日期:2009-03-16 出版日期:2009-07-20 发布日期:2009-07-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10776022).

Electronic and optical properties of the zinc-blende structured LiZnN under pressure

Chang Jing(常景), Lan Jun-Qing(兰俊卿), Ai Qiong(艾琼), and Chen Xiang-Rong(陈向荣)†   

  1. School of Physical Science and Technology, Sichuan University, Chengdu 610064, China
  • Received:2008-11-18 Revised:2009-03-16 Online:2009-07-20 Published:2009-07-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10776022).

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摘要： The electronic and optical properties of the cubic zinc-blende (ZB) structured filled tetrahedral semiconductor α-LiZnN under pressure are investigated by using \textit{ab initio} plane wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The electronic band structure and the density of state under pressure are systematically described. The basic optical constants, including the reflection and absorption spectra, the energy-loss function, the complex refractive index and the dielectric function, are calculated and analysed at different external pressures. Our results suggested that the ZB α-LiZnN is transparent in the partially ultra-violet to the visible light region, and it seems that the transparency is hardly affected by the pressure.

Abstract: The electronic and optical properties of the cubic zinc-blende (ZB) structured filled tetrahedral semiconductor $\alpha$-LiZnN under pressure are investigated by using ab initio plane wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The electronic band structure and the density of state under pressure are systematically described. The basic optical constants, including the reflection and absorption spectra, the energy-loss function, the complex refractive index and the dielectric function, are calculated and analysed at different external pressures. Our results suggested that the ZB $\alpha$-LiZnN is transparent in the partially ultra-violet to the visible light region, and it seems that the transparency is hardly affected by the pressure.

Key words: density functional theory, electronic structure, optical properties, LiZnN

中图分类号:  (Semiconductor compounds)

  • 71.20.Nr
78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 78.40.Fy (Semiconductors) 61.66.Fn (Inorganic compounds)