中国物理B ›› 2007, Vol. 16 ›› Issue (10): 3046-3051.doi: 10.1088/1009-1963/16/10/038

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First-principles calculations of structural and thermodynamic properties of BeB2 compound

王艳菊1, 谭嘉进1, 王永亮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:2006-11-04 修回日期:2007-03-23 出版日期:2007-10-08 发布日期:2007-10-08
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10576020).

First-principles calculations of structural and thermodynamic properties of BeB2 compound

Wang Yan-Ju(王艳菊)a), Tan Jia-Jin(谭嘉进)a), Wang Yong-Liang(王永亮)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:2006-11-04 Revised:2007-03-23 Online:2007-10-08 Published:2007-10-08
  • 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 pressure derivative of BeB2 are calculated by using the Cambridge Serial Total Energy Package (CASTEP) program in the frame of density function theory. The calculated results agree well with the average experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters $a/a_{0, }c/c0 and the normalized primitive cell volume $V/V0 on pressure $P$, the variation of the thermal expansion coefficient $\alpha $ with pressure $P$ and temperature $T$, as well as the dependences of the heat capacity CV on pressure $P$ and temperature $T$ are obtained systematically.

关键词: local density approximation, thermodynamic properties, BeB_{2}

Abstract: The lattice parameter, bulk modulus and pressure derivative of BeB2 are calculated by using the Cambridge Serial Total Energy Package (CASTEP) program in the frame of density function theory. The calculated results agree well with the average experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters $a/a_{0}, c/c0 and the normalized primitive cell volume V/V0 on pressure $P$, the variation of the thermal expansion coefficient $\alpha $ with pressure $P$ and temperature $T$, as well as the dependences of the heat capacity CV on pressure $P$ and temperature $T$ are obtained systematically.

Key words: local density approximation, thermodynamic properties, BeB2

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

  • 74.25.Jb
65.40.Ba (Heat capacity) 65.40.De (Thermal expansion; thermomechanical effects) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 74.25.Bt (Thermodynamic properties) 74.25.Ld (Mechanical and acoustical properties, elasticity, and ultrasonic Attenuation)