中国物理B ›› 2009, Vol. 18 ›› Issue (3): 1207-1213.doi: 10.1088/1674-1056/18/3/061

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Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations

张 伟1, 程艳1, 朱俊1, 陈向荣2   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • 收稿日期:2007-09-01 修回日期:2008-01-14 出版日期:2009-03-20 发布日期:2009-03-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10776022).

Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations

Zhang Wei(张伟)a), Cheng Yan(程艳)a), Zhu Jun(朱俊)a), and Chen Xiang-Rong(陈向荣)a)b)†   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • Received:2007-09-01 Revised:2008-01-14 Online:2009-03-20 Published:2009-03-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10776022).

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摘要： Structural, thermodynamic and electronic properties of zinc-blende AlN under pressure are investigated by first-principles calculations based on the plane-wave basis set. Through the analysis of enthalpy variation of AlN in the zinc-blende (ZB) and the rock-salt (RS) structures with pressure, we find the phase transition of AlN from ZB to RS structure occurs at 6.7 GPa. By using the quasi-harmonic Debye model, we obtain the heat capacity CV, Debye temperature ΘD, Grüneisen parameter γ and thermal expansion coefficient α. The electronic properties including fundamental energy gaps and hydrostatic deformation potentials are investigated and the dependence of energy gaps on pressure is analysed.

关键词: local density approximation (LDA), thermodynamic properties, band structure, AlN

Abstract: Structural, thermodynamic and electronic properties of zinc-blende AlN under pressure are investigated by first-principles calculations based on the plane-wave basis set. Through the analysis of enthalpy variation of AlN in the zinc-blende (ZB) and the rock-salt (RS) structures with pressure, we find the phase transition of AlN from ZB to RS structure occurs at 6.7 GPa. By using the quasi-harmonic Debye model, we obtain the heat capacity CV, Debye temperature $\varTheta$D, Grüneisen parameter $\gamma$ and thermal expansion coefficient $\alpha$. The electronic properties including fundamental energy gaps and hydrostatic deformation potentials are investigated and the dependence of energy gaps on pressure is analysed.

Key words: local density approximation (LDA), thermodynamic properties, band structure, AlN

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.)) 65.40.G- (Other thermodynamical quantities) 65.40.De (Thermal expansion; thermomechanical effects) 65.40.Ba (Heat capacity) 61.66.Fn (Inorganic compounds)