中国物理B ›› 2009, Vol. 18 ›› Issue (10): 4443-4448.doi: 10.1088/1674-1056/18/10/056

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First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure

杨欢1, 常景1, 李哲1, 陈向荣2   

  1. (1)Institute of Atomic and Molecular Physics, School of Physical Science and Technology, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, School of Physical Science and Technology, Sichuan University, Chengdu 610065, China;International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • 收稿日期:2009-03-13 修回日期:2009-04-13 出版日期:2009-10-20 发布日期:2009-10-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10776022) and the National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics (Grant No 9140C6711010805).

First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure

Yang Huan(杨欢)a), Chang Jing(常景)a), Li Zhe(李哲)a), and Chen Xiang-Rong(陈向荣)a)b)†   

  1. a Institute of Atomic and Molecular Physics, School of Physical Science and Technology, Sichuan University, Chengdu 610065, China; b International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • Received:2009-03-13 Revised:2009-04-13 Online:2009-10-20 Published:2009-10-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10776022) and the National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics (Grant No 9140C6711010805).

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摘要： The electronic and the optical properties of the cubic zinc-blende (ZB) BeS under high pressure have been investigated by using \it ab initio plane-wave pseudopotential density functional theory method in the generalised gradient approximation (GGA) for exchange-correlation interaction. The electronic band structure and the pressure dependence of the total and partial densities of state under pressure are successfully described. Our calculations show that the ZB BeS has large and indirect band gaps associated with (Γ → X) transitions in ambient conditions. The results obtained are consistent with the experimental data available and other calculations. The optical properties, including dielectric function, energy-loss function, complex refractive index, reflection and absorption spectra, are investigated and analysed at different external pressures. The results suggest that the optical absorption appears mostly in the ultra-violet region and the curve of refractive index shift toward high energies (blue shift) with pressure increasing.

Abstract: The electronic and the optical properties of the cubic zinc-blende (ZB) BeS under high pressure have been investigated by using ab initio plane-wave pseudopotential density functional theory method in the generalised gradient approximation (GGA) for exchange-correlation interaction. The electronic band structure and the pressure dependence of the total and partial densities of state under pressure are successfully described. Our calculations show that the ZB BeS has large and indirect band gaps associated with ($\varGamma$ → X) transitions in ambient conditions. The results obtained are consistent with the experimental data available and other calculations. The optical properties, including dielectric function, energy-loss function, complex refractive index, reflection and absorption spectra, are investigated and analysed at different external pressures. The results suggest that the optical absorption appears mostly in the ultra-violet region and the curve of refractive index shift toward high energies (blue shift) with pressure increasing.

Key words: density functional theory, electronic structure, optical properties, high pressure, BeS

中图分类号:  (Semiconductor compounds)

  • 71.20.Nr
71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 78.40.Fy (Semiconductors)