First-principles calculations of elastic and electronic properties of NbB(2) under pressure

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	First-principles calculations of elastic and electronic properties of NbB(2) under pressure
	X. F. Li; G. F. Ji; F. Zhao; X. R. Chen; D. Alfe
	2009
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	21 期号:2
摘要	The structural parameters, elastic constants and electronic structure of NbB(2) under pressure are investigated by using first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation (GGA). The obtained results are in agreement with the available theoretical data. It is found that the elastic constants and the Debye temperature of NbB(2) increase monotonically and the anisotropies weaken with pressure. The band structure and density of states (DOS) of NbB(2) under pressure are also presented. It is the sigma hole that determines the superconductivity in NbB(2), and the features of the sigma bands are unchanged after applying pressure except for a shift of position. The density of states (DOS) at the Fermi level decreases with increasing pressure, in conjunction with Bardeen Cooper-Schrieffer (BCS) theory, which can predict T(c) decreasing with pressure, in agreement with the trend of the theoretical T(c) versus pressure.
部门归属	[li, xiao-feng; ji, guang-fu; chen, xiang-rong] sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china. [li, xiao-feng; ji, guang-fu; zhao, feng] china acad engn phys, inst fluid phys, lab shockwave & detonat phys, mianyang 621900, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [alfe, dario] ucl, dept phys & astron, london wc1e 6bt, england.;ji, gf (reprint author), sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china;cyfjkf@caep.ac.cn xrchen@scu.edu.cn
关键词	Ab-initio Superconducting Properties Constants Crystals Mgb2 Temperature Instabilities Diboride Stress Energy
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32040
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. F. Li,G. F. Ji,F. Zhao,et al. First-principles calculations of elastic and electronic properties of NbB(2) under pressure[J]. Journal of Physics-Condensed Matter,2009,21(2).
APA	X. F. Li,G. F. Ji,F. Zhao,X. R. Chen,&D. Alfe.(2009).First-principles calculations of elastic and electronic properties of NbB(2) under pressure.Journal of Physics-Condensed Matter,21(2).
MLA	X. F. Li,et al."First-principles calculations of elastic and electronic properties of NbB(2) under pressure".Journal of Physics-Condensed Matter 21.2(2009).