New insight into the intrinsic instability of fcc ZrH2 by energy-resolved local bonding analysis

IMR OpenIR

	New insight into the intrinsic instability of fcc ZrH2 by energy-resolved local bonding analysis
	Wang, Xin; Qiu, Rui-Zhi; Xian, Ya-Jiang; Zhang, Yu-Ting; Liu, Peng-Chuang; Zhang, Peng-Cheng; wangxin@alum.imr.ac.cn; zpc113@sohu.com
	2016
发表期刊	RSC ADVANCES
ISSN	2046-2069
卷号	6 期号:23 页码:19150-19154
摘要	The electronic-driven instability of fcc ZrH2 due to the reduction of density of states (DOS) at E-F under the tetragonal distortion were used to be explained by Jahn-Teller effect or the shift of von Hove singularity. Here we explain this intrinsic instability with energy-resolved local bonding analysis by means of first-principles calculations. Our local bonding analysis reveals that this intrinsic instability stems from the peak of T-2g and E-g orbitals at E-F with the former contributing much more. Tetragonal distortion lifts the T-2g and E-g degenerate orbitals, causing the change to local Zr-H and Zr-Zr bonding. These two fct structures share similar Zr-H bonding but different Zr-Zr bonding due to the different Zr-Zr distances. For all these three structures, Zr-4s and 4p electrons do not contribute to any bonding but partially Zr-5s electrons participate in the Zr-H bonding. We discuss the hybridization of Zr and H orbitals for these three ZrH2 structures. Presented calculations support the Jahn-Teller type effect and provide a comprehensive understanding of the intrinsic instability of Zr dihydrides.
部门归属	[wang, xin ; qiu, rui-zhi ; xian, ya-jiang ; zhang, yu-ting ; liu, peng-chuang ; zhang, peng-cheng] sci & technol surface phys & chem lab, pob 9-35, jianyou 621908, sichuan, peoples r china ; [wang, xin] inst met sci & technol, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, liaoning, peoples r china
资助者	NSFC [91226203, 11404299]; Science and Technology on Surface Physics and Chemistry Laboratory (STSPCL) [ZDXKFZ201410]
收录类别	sci
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/75018
专题	中国科学院金属研究所
通讯作者	wangxin@alum.imr.ac.cn; zpc113@sohu.com
推荐引用方式 GB/T 7714	Wang, Xin,Qiu, Rui-Zhi,Xian, Ya-Jiang,et al. New insight into the intrinsic instability of fcc ZrH2 by energy-resolved local bonding analysis[J]. RSC ADVANCES,2016,6(23):19150-19154.
APA	Wang, Xin.,Qiu, Rui-Zhi.,Xian, Ya-Jiang.,Zhang, Yu-Ting.,Liu, Peng-Chuang.,...&zpc113@sohu.com.(2016).New insight into the intrinsic instability of fcc ZrH2 by energy-resolved local bonding analysis.RSC ADVANCES,6(23),19150-19154.
MLA	Wang, Xin,et al."New insight into the intrinsic instability of fcc ZrH2 by energy-resolved local bonding analysis".RSC ADVANCES 6.23(2016):19150-19154.