中国物理B ›› 2011, Vol. 20 ›› Issue (10): 106201-106201.doi: 10.1088/1674-1056/20/10/106201

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Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory

韦建军1, 刘丽2, 安辛友3, 王雪敏3, 刘会娜3, 吴卫东3   

  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; Reseach Centre of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China; (3)Reseach Centre of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China
  • 收稿日期:2010-11-12 修回日期:2011-05-13 出版日期:2011-10-15 发布日期:2011-10-15

Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory

Liu Li(刘丽)a)b), Wei Jian-Jun(韦建军)a), An Xin-You(安辛友)b), Wang Xue-Min(王雪敏)b), Liu Hui-Na(刘会娜)b), and Wu Wei-Dong(吴卫东)b)†   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Reseach Centre of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China
  • Received:2010-11-12 Revised:2011-05-13 Online:2011-10-15 Published:2011-10-15

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摘要： The phase transition of gallium phosphide (GaP) from zinc-blende (ZB) to a rocksalt (RS) structure is investigated by the plane-wave pseudopotential density functional theory (DFT). Lattice constant a0, elastic constants cij, bulk modulus B0 and the pressure derivative of bulk modulus B0' are calculated. The results are in good agreement with numerous experimental and theoretical data. From the usual condition of equal enthalpies, the phase transition from the ZB to the RS structure occurs at 21.9 GPa, which is close to the experimental value of 22.0 GPa. The elastic properties of GaP with the ZB structure in a pressure range from 0 GPa to 21.9 GPa and those of the RS structure in a pressure range of pressures from 21.9 GPa to 40 GPa are obtained. According to the quasi-harmonic Debye model, in which the phononic effects are considered, the normalized volume V/V0, the Debye temperature θ, the heat capacity Cv and the thermal expansion coefficient α are also discussed in a pressure range from 0 GPa to 40 GPa and a temperature range from 0 K to 1500 K.

关键词: GaP, phase transition, density functional theory, thermodynamic properties

Abstract: The phase transition of gallium phosphide (GaP) from zinc-blende (ZB) to a rocksalt (RS) structure is investigated by the plane-wave pseudopotential density functional theory (DFT). Lattice constant a0, elastic constants cij, bulk modulus B0 and the pressure derivative of bulk modulus B0' are calculated. The results are in good agreement with numerous experimental and theoretical data. From the usual condition of equal enthalpies, the phase transition from the ZB to the RS structure occurs at 21.9 GPa, which is close to the experimental value of 22.0 GPa. The elastic properties of GaP with the ZB structure in a pressure range from 0 GPa to 21.9 GPa and those of the RS structure in a pressure range of pressures from 21.9 GPa to 40 GPa are obtained. According to the quasi-harmonic Debye model, in which the phononic effects are considered, the normalized volume V/V0, the Debye temperature θ, the heat capacity Cv and the thermal expansion coefficient $\alpha$ are also discussed in a pressure range from 0 GPa to 40 GPa and a temperature range from 0 K to 1500 K.

Key words: GaP, phase transition, density functional theory, thermodynamic properties

中图分类号:  (Elasticity)

  • 62.20.D-
65.40.-b (Thermal properties of crystalline solids) 62.50.-p (High-pressure effects in solids and liquids) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)