First-principles calculations for structure and equation of state of MgB(2) at high pressure

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	First-principles calculations for structure and equation of state of MgB(2) at high pressure
	X. R. Chen; H. Y. Wang; Y. Cheng; Y. J. Hao
	2005
Source Publication	Physica B-Condensed Matter
ISSN	0921-4526
Volume	370 Issue:1-4 Pages:281-286
Abstract	We investigate the structure and the equation of state of compound MgB(2) 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 MgB(2). (c) 2005 Elsevier B.V. All rights reserved.
description.department	sichuan univ, inst atom & mol phys, chengdu 610065, 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
Keyword	Equation Of State Full-potential Linearized Muffin-tin Orbital Generalized Gradient Approximation Mgb(2) Superconducting Mgb2 Mechanical-behavior Magnesium Diboride Elastic-constants Systems Model Band
URL	查看原文
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/34817
Collection	中国科学院金属研究所
Recommended Citation GB/T 7714	X. R. Chen,H. Y. Wang,Y. Cheng,et al. First-principles calculations for structure and equation of state of MgB(2) at high pressure[J]. Physica B-Condensed Matter,2005,370(1-4):281-286.
APA	X. R. Chen,H. Y. Wang,Y. Cheng,&Y. J. Hao.(2005).First-principles calculations for structure and equation of state of MgB(2) at high pressure.Physica B-Condensed Matter,370(1-4),281-286.
MLA	X. R. Chen,et al."First-principles calculations for structure and equation of state of MgB(2) at high pressure".Physica B-Condensed Matter 370.1-4(2005):281-286.

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