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
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 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.
部门归属	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
关键词	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
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34817
专题	中国科学院金属研究所
推荐引用方式 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.