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
	2005
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	134 期号:12 页码:787-790
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.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, sichuan, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. caep, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. sichuan univ, coll phys sci & technol, chengdu 610065, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, sichuan, peoples r china;xrchen@126.com
关键词	Mgb2 Equation Of States Local Density Approximation Superconducting Mgb2 Mechanical-behavior
URL	查看原文
WOS记录号	WOS:000229726500001
引用统计	被引频次：28[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/321006/34854
专题	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.