First Principles Calculations of the Electronic Structure of ZrN Allotropes
文献类型：期刊论文
| 作者 | L. C. Yin ; R. Saito |
| 刊名 | Journal of the Physical Society of Japan
 |
| 出版日期 | 2011 |
| 卷号 | 80期号:11 |
| 关键词 | ZrN monolayer density functional theory Van Hove singularity superconductivity brillouin-zone integrations walled carbon nanotubes augmented-wave method charge-density optical-properties hafnium nitride superconductivity decomposition temperature zirconium |
| ISSN号 | 0031-9015 |
| 中文摘要 | The atomic structures and electronic properties of different ZrN allotropes, including face-centered cubic ZrN (B1 ZrN), hypothetic wurtzite (w) ZrN, and hypothetic two-dimensional (2D) and three-dimensional (3D) layered hexagonal (h) ZrN, are investigated by systematic first-principles calculations. Although the cohesive energy calculation indicates that the B1 ZrN is more stable than the hypothetic w-ZrN and h-ZrN, we suggest that the monolayer h-ZrN may be stable on some substrates. Charge population analysis shows that the polar, covalent bonding character appears between N atoms and Zr atoms for all ZrN allotropes involved in this paper. A Van Hove singularity (VHS) with a high density of states (DOS) locating at 0.2 eV above the Fermi level appears for monolayer h-ZrN, which results from a saddle point of the partially occupied Zr-d(z2) energy bands due to lack of interlayer interaction. Such a VHS observed in the monolayer h-ZrN indicates that this hypothetic monolayer material might be a potential candidate for new superconducting material by electron doping. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/30847]  |
| 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 | L. C. Yin,R. Saito. First Principles Calculations of the Electronic Structure of ZrN Allotropes[J]. Journal of the Physical Society of Japan,2011,80(11). |
| APA | L. C. Yin,&R. Saito.(2011).First Principles Calculations of the Electronic Structure of ZrN Allotropes.Journal of the Physical Society of Japan,80(11). |
| MLA | L. C. Yin,et al."First Principles Calculations of the Electronic Structure of ZrN Allotropes".Journal of the Physical Society of Japan 80.11(2011). |
入库方式： OAI收割
来源：金属研究所
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