Structural and thermodynamic properties of AlB2 compound

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	Structural and thermodynamic properties of AlB2 compound
	X. L. Zhou; K. Liu; X. R. Chen; J. Zhu
	2006
发表期刊	Chinese Physics
ISSN	1009-1963
卷号	15 期号:12 页码:3014-3018
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/a(0) and c/c(0) on pressure P, the normalized primitive cell volume V/V-0 on pressure P, the variation of the thermal expansion alpha with pressure P and temperature T, as well as the Debye temperature circle minus(D) and the heat capacity C-V on pressure P and temperature T.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. sichuan normal univ, dept phys, chengdu 610066, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
关键词	Thermodynamic Property Local Density Approximation Alb2 1st-principles Calculations Superconducting Mgb2 Electronic-structure Ab-initio Diboride Systems Carbon
URL	查看原文
WOS记录号	WOS:000242376500040
引用统计	被引频次：17[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/321006/34770
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. L. Zhou,K. Liu,X. R. Chen,et al. Structural and thermodynamic properties of AlB2 compound[J]. Chinese Physics,2006,15(12):3014-3018.
APA	X. L. Zhou,K. Liu,X. R. Chen,&J. Zhu.(2006).Structural and thermodynamic properties of AlB2 compound.Chinese Physics,15(12),3014-3018.
MLA	X. L. Zhou,et al."Structural and thermodynamic properties of AlB2 compound".Chinese Physics 15.12(2006):3014-3018.