First-principles calculations of elastic and electronic properties of NbB(2) under pressure
文献类型：期刊论文
| 作者 | X. F. Li ; G. F. Ji ; F. Zhao ; X. R. Chen ; D. Alfe |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2009 |
| 卷号 | 21期号:2 |
| 关键词 | ab-initio superconducting properties constants crystals mgb2 temperature instabilities diboride stress energy |
| ISSN号 | 0953-8984 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32040]  |
| 专题 | 金属研究所_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). |
入库方式： OAI收割
来源：金属研究所
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