| Structural and thermodynamic properties of AlB2 compound |
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| 引用本文： | 周晓林,刘 科,陈向荣,朱 俊. Structural and thermodynamic properties of AlB2 compound[J]. 中国物理, 2006, 15(12): 3014-3018 |
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| 作者姓名： | 周晓林 刘 科 陈向荣 朱 俊 |
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| 作者单位： | Department of Physics, Sichuan Normal University, Chengdu 610066 ,China;Department of Physics, Sichuan Normal University, Chengdu 610066 ,China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China ;International Centre for Materials Physics, Chinese Academy of Sciences,Shenyang 110016, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| 基金项目： | Project supported by theEducational Foundation of Sichuan Province (Grant No 2003A077), the NationalNatural Science Foundation of China (GrantNo 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 therelativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter(HGH) scheme in the frame of DFT to calculatethe equilibrium lattice parameters and the thermodynamic properties ofAlB2 compound with hcp structure. The obtained lattice parameters are ingood agreement with the available experimental data and those calculated byothers. Through the quasi-harmonic Debye model, obtained successfully arethe dependences of thenormalized lattice parameters a/a0 and c/c0 on pressure P, the normalizedprimitive cell volume V/V0 on pressure P, the variation of the thermalexpansion α with pressure P and temperature T, as well as the Debyetemperature ThetaD and the heat capacity CV on pressure P andtemperature T.
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| 关 键 词： | 热力学特性 局部密度逼近 AlB2 平衡晶格参数 相频率 |
| 收稿时间： | 2006-03-08 |
| 修稿时间： | 2006-03-082006-06-17 |
Structural and thermodynamic properties of AlB2 compound |
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| Zhou Xiao-Lin,Liu Ke,Chen Xiang-Rong and Zhu Jun. Structural and thermodynamic properties of AlB2 compound[J]. Chinese Physics, 2006, 15(12): 3014-3018 |
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| Authors: | Zhou Xiao-Lin Liu Ke Chen Xiang-Rong Zhu Jun |
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| Affiliation: | 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 |
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| Abstract: | We employ a first-principles plane wave method with therelativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter(HGH) scheme in the frame of DFT to calculatethe equilibrium lattice parameters and the thermodynamic properties ofAlB2 compound with hcp structure. The obtained lattice parameters are ingood agreement with the available experimental data and those calculated byothers. Through the quasi-harmonic Debye model, obtained successfully arethe dependences of thenormalized lattice parameters a/a0 and c/c0 on pressure P, the normalizedprimitive cell volume V/V0 on pressure P, the variation of the thermalexpansion α with pressure P and temperature T, as well as the Debyetemperature ThetaD and the heat capacity CV on pressure P andtemperature T. |
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| Keywords: | thermodynamic property Local density approximation AlB2 |
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