中国物理B ›› 2007, Vol. 16 ›› Issue (12): 3783-3789.doi: 10.1088/1009-1963/16/12/038

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Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations

王永亮1, 陈向荣2, 艾 琼3, 蔡灵仓4   

  1. (1)College of Physical Science and Technology, Sichuan University, Chengdu 610064, 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; (3)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (4)Laboratory for Shock Wave and Detonation Physics Research,Chinese Academy of Engineering Physics, Mianyang 621900, 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).

Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations

Wang Yong-Liang(王永亮)a) , Ai Qiong(艾琼)b), Chen Xiang-Rong(陈向荣)a)b)c)†, and Cai Ling-Cang(蔡灵仓)d)   

  1. a College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China; d Laboratory for Shock Wave and Detonation Physics Research, Chinese Academy of Engineering Physics, Mianyang 621900, 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 lattice parameter, bulk modulus and its pressure derivative of the wurtzite-type aluminium nitride (w-AlN) are investigated by using the Cambridge Serial Total Energy Package (CASTEP) program in the framework of Density Functional Theory (DFT). The calculated results are in good agreement with the available experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters $a/a_{0}$ and $ c/c_{0}$, axial ratio $c/a$, normalized primitive-cell volume $V/V_{0}$, Debye temperature ${\it\Theta} _{\rm D} $ and heat capacity $C_{\rm V}$ on pressure $P $ and temperature $ T$ are obtained. It is found that the interlayer covalent interactions (Al-N bonds) are more (even a little) sensitive to temperature and pressure than intralayer ones (N--N bonds), which gives rise to a little lattice anisotropy in the w-AlN.

关键词: thermodynamic property, generalized gradient approximation (GGA), w-AlN

Abstract: The lattice parameter, bulk modulus and its pressure derivative of the wurtzite-type aluminium nitride (w-AlN) are investigated by using the Cambridge Serial Total Energy Package (CASTEP) program in the framework of Density Functional Theory (DFT). The calculated results are in good agreement with the available experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters $a/a_{0}$ and $ c/c_{0}$, axial ratio $c/a$, normalized primitive-cell volume $V/V_{0}$, Debye temperature ${\it\Theta} _{\rm D} $ and heat capacity $C_{\rm V}$ on pressure $P $ and temperature $ T$ are obtained. It is found that the interlayer covalent interactions (Al-N bonds) are more (even a little) sensitive to temperature and pressure than intralayer ones (N--N bonds), which gives rise to a little lattice anisotropy in the w-AlN.

Key words: thermodynamic property, generalized gradient approximation (GGA), w-AlN

中图分类号:  (Semiconductor compounds)

  • 71.20.Nr
62.20.D- (Elasticity) 63.70.+h (Statistical mechanics of lattice vibrations and displacive phase transitions) 65.40.Ba (Heat capacity) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)