First Principles Calculations of the Electronic Structure of ZrN Allotropes

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	First Principles Calculations of the Electronic Structure of ZrN Allotropes
	L. C. Yin; R. Saito
	2011
发表期刊	Journal of the Physical Society of Japan
ISSN	0031-9015
卷号	80 期号:11
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.
部门归属	[yin, li-chang; saito, riichiro] tohoku univ, dept phys, sendai, miyagi 9808578, japan. [yin, li-chang] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china.;yin, lc (reprint author), tohoku univ, dept phys, sendai, miyagi 9808578, japan;lcyin@imr.ac.cn
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
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WOS记录号	WOS:000296556000028
引用统计	被引频次：5[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/321006/30847
专题	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).