Theoretical calculations for structural, elastic and thermodynamic properties of MgB2 under high pressure

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	Theoretical calculations for structural, elastic and thermodynamic properties of MgB2 under high pressure
	Wang, HY ; Cheng, Y ; Chen, XR ; Gou, QQ
刊名	COMMUNICATIONS IN THEORETICAL PHYSICS
	2006-03-15
卷号	45 期号:3 页码:558-564
关键词	elastic constants thermodynamic properties full-potential linearized muffin-tin orbital MgB2
ISSN号	0253-6102
通讯作者	Chen, XR(xrchen@126.com)
英文摘要	We have investigated the structural and elastic properties of MgB2 under high pressures using the full-potential linearized muffin-tin orbital (FP-LMTO) scheme within the generalized gradient approximation correction (GGA) in the frame of density functional theory. The calculated pressure dependence of the normalized volume is in excellent agreement with the experimental results. At the same time the elastic constants and acoustic anisotropy as a function of applied pressure are presented. Through the quasi-harmonic Debye model, we also investigate the thermodynamic properties of MgB2.
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000236314900036
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/86817]
专题	金属研究所_中国科学院金属研究所
通讯作者	Chen, XR
作者单位	1.Sichuan Univ, Coll Phys Sci & Technol, Shenyang 610064, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 4.Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Peoples R China
推荐引用方式 GB/T 7714	Wang, HY,Cheng, Y,Chen, XR,et al. Theoretical calculations for structural, elastic and thermodynamic properties of MgB2 under high pressure[J]. COMMUNICATIONS IN THEORETICAL PHYSICS,2006,45(3):558-564.
APA	Wang, HY,Cheng, Y,Chen, XR,&Gou, QQ.(2006).Theoretical calculations for structural, elastic and thermodynamic properties of MgB2 under high pressure.COMMUNICATIONS IN THEORETICAL PHYSICS,45(3),558-564.
MLA	Wang, HY,et al."Theoretical calculations for structural, elastic and thermodynamic properties of MgB2 under high pressure".COMMUNICATIONS IN THEORETICAL PHYSICS 45.3(2006):558-564.