Structural and thermodynamic properties of MgB2 from first-principles calculations

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	Structural and thermodynamic properties of MgB2 from first-principles calculations
	H. Z. Guo ; X. R. Chen ; L. C. Cai ; J. Zhu ; J. Gao
刊名	Solid State Communications
	2005
卷号	134 期号:12 页码:787-790
关键词	MgB2 equation of states local density approximation superconducting mgb2 mechanical-behavior
ISSN号	0038-1098
中文摘要	A first-principles' plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of local density approximation is performed to calculate the lattice parameters and the equation of states (EOS) of superconducting MgB2. Our calculations show that the ratio c/a of about 1.134 is the most stable structure for MgB2, as is consistent with experiment and other theoretical results. Also, the isothermal and isobaric properties are discussed from energy-volume curves using a quasi-harmonic Debey model. (c) 2005 Elsevier Ltd. All rights reserved.
原文出处	://WOS:000229726500001
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/34854]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Z. Guo,X. R. Chen,L. C. Cai,et al. Structural and thermodynamic properties of MgB2 from first-principles calculations[J]. Solid State Communications,2005,134(12):787-790.
APA	H. Z. Guo,X. R. Chen,L. C. Cai,J. Zhu,&J. Gao.(2005).Structural and thermodynamic properties of MgB2 from first-principles calculations.Solid State Communications,134(12),787-790.
MLA	H. Z. Guo,et al."Structural and thermodynamic properties of MgB2 from first-principles calculations".Solid State Communications 134.12(2005):787-790.