Theoretical calculations for structural, elastic and thermodynamic properties of MgB(2) under high pressure

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	Theoretical calculations for structural, elastic and thermodynamic properties of MgB(2) under high pressure
	H. Y. Wang; Y. Cheng; X. R. Chen; Q. Q. Gou
	2006
发表期刊	Communications in Theoretical Physics
ISSN	0253-6102
卷号	45 期号:3 页码:558-564
摘要	We have investigated the structural and elastic properties of MgB(2) under high pressures using the full-potential linearized muffin-tin orbital (FP-LMTO) scheme within the generalized gradient approximation correction (GGA) in the frame of density functional theory. The calculated pressure dependence of the normalized volume is in excellent agreement with the experimental results. At the same time the elastic constants and acoustic anisotropy as a function of applied pressure are presented. Through the quasi-harmonic Debye model, we also investigate the thermodynamic properties of MgB(2).
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. sichuan univ, coll phys sci & technol, shenyang 610064, 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	Elastic Constants Thermodynamic Properties Full-potential Linearized Muffin-tin Orbital Mgb(2) Superconducting Mgb2 Constants Systems 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/321006/34505
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Y. Wang,Y. Cheng,X. R. Chen,et al. Theoretical calculations for structural, elastic and thermodynamic properties of MgB(2) under high pressure[J]. Communications in Theoretical Physics,2006,45(3):558-564.
APA	H. Y. Wang,Y. Cheng,X. R. Chen,&Q. Q. Gou.(2006).Theoretical calculations for structural, elastic and thermodynamic properties of MgB(2) under high pressure.Communications in Theoretical Physics,45(3),558-564.
MLA	H. Y. Wang,et al."Theoretical calculations for structural, elastic and thermodynamic properties of MgB(2) under high pressure".Communications in Theoretical Physics 45.3(2006):558-564.