| First-principles calculations of structural and thermodynamic properties of BeB2 compound |
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| 引用本文： | 王艳菊,谭嘉进,王永亮,陈向荣. First-principles calculations of structural and thermodynamic properties of BeB2 compound[J]. 中国物理, 2007, 16(10): 3046-3051 |
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| 作者姓名： | 王艳菊 谭嘉进 王永亮 陈向荣 |
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| 作者单位： | Institute of Atomic and Molecular Physics,Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics,Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics,Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics,Sichuan University, Chengdu 610065, China;International Centre for Materials Physics, ChineseAcademy of Sciences, Shenyang 110016, China |
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| 基金项目： | Project supportedby the National Natural Science Foundation of China (Grant No10576020). |
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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/ao, c/c0 and the normalized primitive cell volume V/Vo on pressure P, the variation of the thermal expansion coefficient ~ 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.
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| 关 键 词： | 硼化铍 热力学性质 局部密度近似 原子结构 |
| 收稿时间： | 2006-11-04 |
| 修稿时间： | 2006-11-04 |
First-principles calculations of structural and thermodynamic properties of BeB2 compound |
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| Wang Yan-Ju,Tan Jia-Jin,Wang Yong-Liang and Chen Xiang-Rong. First-principles calculations of structural and thermodynamic properties of BeB2 compound[J]. Chinese Physics, 2007, 16(10): 3046-3051 |
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| Authors: | Wang Yan-Ju Tan Jia-Jin Wang Yong-Liang Chen Xiang-Rong |
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| Affiliation: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China b |
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| Abstract: | The lattice parameter, bulk modulus and pressure derivative ofBeB2 are calculated by using the Cambridge Serial Total EnergyPackage (CASTEP) program in the frame of density function theory.The calculated results agree well with the average experimental dataand other theoretical results. Through the quasi-harmonic Debyemodel, the dependences of the normalized lattice parameters $a/a_{0,}c/c0 and the normalized primitive cell volume $V/V0 onpressure $P$, the variation of the thermal expansion coefficient$alpha $ with pressure $P$ and temperature $T$, as well as thedependences of the heat capacity CV on pressure $P$ andtemperature $T$ are obtained systematically. |
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| Keywords: | local density approximation thermodynamic properties BeB_{2} |
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