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

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	First-principles calculations of structural and thermodynamic properties of BeB2 compound
	W. Yan-Ju; T. Jia-Jin; W. Yong-Liang; C. Xiang-Rong
	2007
发表期刊	Chinese Physics
ISSN	1009-1963
卷号	16 期号:10 页码:3046-3051
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/c(0) and the normalized primitive cell volume V/V-0 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 C-V on pressure P and temperature T are obtained systematically.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;xiang-rong, c (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
关键词	Local Density Approximation Thermodynamic Properties Beb2 Superconductivity
URL	查看原文
WOS记录号	WOS:000250140900038
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33981
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. Yan-Ju,T. Jia-Jin,W. Yong-Liang,et al. First-principles calculations of structural and thermodynamic properties of BeB2 compound[J]. Chinese Physics,2007,16(10):3046-3051.
APA	W. Yan-Ju,T. Jia-Jin,W. Yong-Liang,&C. Xiang-Rong.(2007).First-principles calculations of structural and thermodynamic properties of BeB2 compound.Chinese Physics,16(10),3046-3051.
MLA	W. Yan-Ju,et al."First-principles calculations of structural and thermodynamic properties of BeB2 compound".Chinese Physics 16.10(2007):3046-3051.