First-principles calculations of elastic and electronic properties of NbB2 under pressure

doi:10.1088/0953-8984/21/2/025505

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	First-principles calculations of elastic and electronic properties of NbB2 under pressure
	Li, Xiao-Feng 1,2; Ji, Guang-Fu 1,2; Zhao, Feng 2; Chen, Xiang-Rong 1,3; Alfe, Dario 4
通讯作者	Chen, Xiang-Rong(xrchen@scu.edu.cn)
	2009-01-14
发表期刊	JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN	0953-8984
卷号	21 期号:2 页码:7
摘要	The structural parameters, elastic constants and electronic structure of NbB2 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 NbB2 increase monotonically and the anisotropies weaken with pressure. The band structure and density of states (DOS) of NbB2 under pressure are also presented. It is the sigma hole that determines the superconductivity in NbB2, 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.
资助者	Nature Science Fund of China Academy of Engineering Physics ; Fund of the Lab for Shockwave and Detonation Physics ; National Natural Science Foundation of China
DOI	10.1088/0953-8984/21/2/025505
收录类别	SCI
语种	英语
资助项目	Nature Science Fund of China Academy of Engineering Physics[20060103] ; Fund of the Lab for Shockwave and Detonation Physics[9140C6712010606] ; Fund of the Lab for Shockwave and Detonation Physics[9140C6711010805] ; National Natural Science Foundation of China[10776022] ; National Natural Science Foundation of China[40606007]
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000261643000015
出版者	IOP PUBLISHING LTD
引用统计	被引频次：41[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/321006/99160
专题	中国科学院金属研究所
通讯作者	Chen, Xiang-Rong
作者单位	1.Sichuan Univ, Sch Phys Sci & Technol, Chengdu 610064, Peoples R China 2.China Acad Engn Phys, Inst Fluid Phys, Lab Shockwave & Detonat Phys, Mianyang 621900, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 4.UCL, Dept Phys & Astron, London WC1E 6BT, England
推荐引用方式 GB/T 7714	Li, Xiao-Feng,Ji, Guang-Fu,Zhao, Feng,et al. First-principles calculations of elastic and electronic properties of NbB2 under pressure[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2009,21(2):7.
APA	Li, Xiao-Feng,Ji, Guang-Fu,Zhao, Feng,Chen, Xiang-Rong,&Alfe, Dario.(2009).First-principles calculations of elastic and electronic properties of NbB2 under pressure.JOURNAL OF PHYSICS-CONDENSED MATTER,21(2),7.
MLA	Li, Xiao-Feng,et al."First-principles calculations of elastic and electronic properties of NbB2 under pressure".JOURNAL OF PHYSICS-CONDENSED MATTER 21.2(2009):7.