First-principles calculations for structure and equation of state of MgB2 at high pressure

doi:10.1016/j.physb.2005.09.025

IMR OpenIR

	First-principles calculations for structure and equation of state of MgB2 at high pressure
	Chen, XR ; Wang, HY ; Cheng, Y ; Hao, YJ
通讯作者	Chen, XR(xrchen@126.com)
	2005-12-15
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	370 期号:1-4 页码:281-286
摘要	We investigate the structure and the equation of state of compound MgB2 at high pressure using the full-potential linearized muffin-tin orbital scheme within the generalized gradient approximation correction in the frame of density functional theory. Through the quasi-harmonic Debye model, in which the phononic effects are considered, we have obtained successfully the bulk modulus and the thermal expansion of MgB2. (c) 2005 Elsevier B.V. All rights reserved.
关键词	equation of state full-potential linearized muffin-tin orbital generalized gradient approximation MgB2
DOI	10.1016/j.physb.2005.09.025
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000234057800038
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：6[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/321006/82167
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.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Chen, XR,Wang, HY,Cheng, Y,et al. First-principles calculations for structure and equation of state of MgB2 at high pressure[J]. PHYSICA B-CONDENSED MATTER,2005,370(1-4):281-286.
APA	Chen, XR,Wang, HY,Cheng, Y,&Hao, YJ.(2005).First-principles calculations for structure and equation of state of MgB2 at high pressure.PHYSICA B-CONDENSED MATTER,370(1-4),281-286.
MLA	Chen, XR,et al."First-principles calculations for structure and equation of state of MgB2 at high pressure".PHYSICA B-CONDENSED MATTER 370.1-4(2005):281-286.