First-principles calculations of elastic and electronic properties of NbB2 under pressure
文献类型：期刊论文
| 作者 | Li, Xiao-Feng2,3; Ji, Guang-Fu2,3; Zhao, Feng3; Chen, Xiang-Rong2,4; Alfe, Dario1 |
| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2009-01-14 |
| 卷号 | 21期号:2页码:7 |
| ISSN号 | 0953-8984 |
| DOI | 10.1088/0953-8984/21/2/025505 |
| 通讯作者 | Chen, Xiang-Rong(xrchen@scu.edu.cn) |
| 英文摘要 | 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000261643000015 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | Nature Science Fund of China Academy of Engineering Physics ; Fund of the Lab for Shockwave and Detonation Physics ; National Natural Science Foundation of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/99159]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Chen, Xiang-Rong |
| 作者单位 | 1.UCL, Dept Phys & Astron, London WC1E 6BT, England 2.Sichuan Univ, Sch Phys Sci & Technol, Chengdu 610064, Peoples R China 3.China Acad Engn Phys, Inst Fluid Phys, Lab Shockwave & Detonat Phys, Mianyang 621900, Peoples R China 4.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| 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. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。