中国物理B ›› 2007, Vol. 16 ›› Issue (12): 3772-3776.doi: 10.1088/1009-1963/16/12/036

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First-principles calculations of structure and high pressure phase transition in gallium nitride

谭丽娜1, 胡翠娥1, 于白茹1, 陈向荣2   

  1. (1)College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • 出版日期:2007-12-20 发布日期:2007-12-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No~10576020).

First-principles calculations of structure and high pressure phase transition in gallium nitride

Tan Li-Na(谭丽娜)a)b), Hu Cui-E(胡翠娥)a)b), Yu Bai-Ru(于白茹)a)b), and Chen Xiang-Rong(陈向荣)a)b)c)†   

  1. a College of Physical Science and Technology, Sichuan University, Chengdu 610064, Chinab Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • Online:2007-12-20 Published:2007-12-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No~10576020).

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摘要： The phase transitions of semiconductor GaN from the Wurtzite (WZ) structure and the zinc-blende (ZB) structure to the rocksalt (RS) structure are investigated by using the first-principles plane-wave pseudopotential density functional method combined with the ultrasoft pseudopotential scheme in the generalized gradient approximation (GGA) correction. It is found that the phase transitions from the WZ structure and the ZB structure to the RS structure occur at pressures of 46.1 GPa and 45.2 GPa, respectively. The lattice parameters, bulk moduli and their pressure derivatives of these structures of GaN are also calculated. Our results are consistent with available experimental and other theoretical results. The dependence of the normalized formula-unit volume $V/V_{0 }$ on pressure $P$ is also successfully obtained.

关键词: transition phase, generalized gradient approximation, GaN

Abstract: The phase transitions of semiconductor GaN from the Wurtzite (WZ) structure and the zinc-blende (ZB) structure to the rocksalt (RS) structure are investigated by using the first-principles plane-wave pseudopotential density functional method combined with the ultrasoft pseudopotential scheme in the generalized gradient approximation (GGA) correction. It is found that the phase transitions from the WZ structure and the ZB structure to the RS structure occur at pressures of 46.1 GPa and 45.2 GPa, respectively. The lattice parameters, bulk moduli and their pressure derivatives of these structures of GaN are also calculated. Our results are consistent with available experimental and other theoretical results. The dependence of the normalized formula-unit volume $V/V_{0 }$ on pressure $P$ is also successfully obtained.

Key words: transition phase, generalized gradient approximation, GaN

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
61.66.Fn (Inorganic compounds) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.20.Nr (Semiconductor compounds)