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

IMR OpenIR

	Theoretical calculations for structural, elastic and thermodynamic properties of MgB2 under high pressure
	Wang, HY ; Cheng, Y ; Chen, XR ; Gou, QQ
通讯作者	Chen, XR(xrchen@126.com)
	2006-03-15
发表期刊	COMMUNICATIONS IN THEORETICAL PHYSICS
ISSN	0253-6102
卷号	45 期号:3 页码:558-564
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.
关键词	elastic constants thermodynamic properties full-potential linearized muffin-tin orbital MgB2
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000236314900036
出版者	IOP PUBLISHING LTD
引用统计	被引频次：2[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/321006/86818
专题	中国科学院金属研究所
通讯作者	Chen, XR
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Peoples R China 3.Sichuan Univ, Coll Phys Sci & Technol, Shenyang 610064, Peoples R China 4.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, 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.