Structural and elastic properties of AlB2 compound via first-principles calculations

doi:10.1016/j.physb.2006.05.428

CORC > 金属研究所 > 中国科学院金属研究所

	Structural and elastic properties of AlB2 compound via first-principles calculations
	Liu, Ke ; Zhou, Xiao-Lin ; Chen, Xiang-Rong ; Zhu, Wen-Jun
刊名	PHYSICA B-CONDENSED MATTER
	2007-01-15
卷号	388 期号:1-2 页码:213-218
关键词	local density approximation elastic constants Debye temperature AlB2
ISSN号	0921-4526
DOI	10.1016/j.physb.2006.05.428
通讯作者	Chen, Xiang-Rong(xrchen@126.com)
英文摘要	The equilibrium lattice constants, five independent elastic constants and Debye temperature of HCP structure AlB2 are investigated by using a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and flutter scheme in the frame of density functional theory. The equilibrium lattice constants obtained are in good agreement with the available experimental data and other theoretical results. No theoretical or experimental data for our calculated elastic constants and Debye temperature are yet available for our comparison. (c) 2006 Elsevier B.V. All rights reserved.
WOS研究方向	Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000243887400034
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/91549]
专题	金属研究所_中国科学院金属研究所
通讯作者	Chen, Xiang-Rong
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Chengdu 610066, Peoples R China 3.China Acad Engn Phys, Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China 4.Sichuan Normal Univ, Dept Phys, Chengdu 610044, Peoples R China
推荐引用方式 GB/T 7714	Liu, Ke,Zhou, Xiao-Lin,Chen, Xiang-Rong,et al. Structural and elastic properties of AlB2 compound via first-principles calculations[J]. PHYSICA B-CONDENSED MATTER,2007,388(1-2):213-218.
APA	Liu, Ke,Zhou, Xiao-Lin,Chen, Xiang-Rong,&Zhu, Wen-Jun.(2007).Structural and elastic properties of AlB2 compound via first-principles calculations.PHYSICA B-CONDENSED MATTER,388(1-2),213-218.
MLA	Liu, Ke,et al."Structural and elastic properties of AlB2 compound via first-principles calculations".PHYSICA B-CONDENSED MATTER 388.1-2(2007):213-218.