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First-principles calculations of elastic and electronic properties of NbB2 under pressure
Li, Xiao-Feng1,2; Ji, Guang-Fu1,2; Zhao, Feng2; Chen, Xiang-Rong1,3; Alfe, Dario4
Corresponding AuthorChen, Xiang-Rong(xrchen@scu.edu.cn)
2009-01-14
Source PublicationJOURNAL OF PHYSICS-CONDENSED MATTER
ISSN0953-8984
Volume21Issue:2Pages:7
AbstractThe 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.
Funding OrganizationNature Science Fund of China Academy of Engineering Physics ; Fund of the Lab for Shockwave and Detonation Physics ; National Natural Science Foundation of China
DOI10.1088/0953-8984/21/2/025505
Indexed BySCI
Language英语
Funding ProjectNature 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 Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000261643000015
PublisherIOP PUBLISHING LTD
Citation statistics
Cited Times:38[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/99160
Collection中国科学院金属研究所
Corresponding AuthorChen, Xiang-Rong
Affiliation1.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
Recommended Citation
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.
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