中国物理B ›› 2006, Vol. 15 ›› Issue (12): 3014-3018.doi: 10.1088/1009-1963/15/12/040

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Structural and thermodynamic properties of AlB2 compound

周晓林1, 刘 科1, 朱 俊2, 陈向荣3   

  1. (1)Department of Physics, Sichuan Normal University, Chengdu 610066 ,China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (3)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:2006-03-08 修回日期:2006-06-17 出版日期:2006-12-20 发布日期:2006-12-20
  • 基金资助:
    Project supported by the Educational Foundation of Sichuan Province (Grant No 2003A077), the National Natural Science Foundation of China (Grant No 10576020) and the SRF for ROCS of SEM of China (Grant No 2004176-6-4).

Structural and thermodynamic properties of AlB2 compound

Zhou Xiao-Lin(周晓林)a), Liu Ke(刘科)a), Chen Xiang-Rong(陈向荣)b)c)†, and Zhu Jun(朱俊)b)   

  1. a Department of Physics, Sichuan Normal University, Chengdu 610066, 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
  • Received:2006-03-08 Revised:2006-06-17 Online:2006-12-20 Published:2006-12-20
  • Supported by:
    Project supported by the Educational Foundation of Sichuan Province (Grant No 2003A077), the National Natural Science Foundation of China (Grant No 10576020) and the SRF for ROCS of SEM of China (Grant No 2004176-6-4).

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摘要： We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB2 compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a0 and c/c0 on pressure P, the normalized primitive cell volume V/V0 on pressure P, the variation of the thermal expansion α with pressure P and temperature T, as well as the Debye temperature \ThetaD and the heat capacity CV on pressure P and temperature T.

关键词: thermodynamic property, Local density approximation, AlB2

Abstract:

We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB2 compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a0 and c/c0 on pressure P, the normalized primitive cell volume V/V0 on pressure P, the variation of the thermal expansion $\alpha$  with pressure P and temperature T, as well as the Debye temperature $\varTheta_{\rm D}$ and the heat capacity CV on pressure P and temperature T.

Key words: thermodynamic property, Local density approximation, AlB2

中图分类号:  (Electronic structure (photoemission, etc.))

  • 74.25.Jb
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) 74.25.Bt (Thermodynamic properties) 74.70.Ad (Metals; alloys and binary compounds)