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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
Source PublicationRSC ADVANCES
ISSN2046-2069
Volume6Issue:23Pages:19150-19154
AbstractThe 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.
description.department[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
Funding OrganizationNSFC [91226203, 11404299]; Science and Technology on Surface Physics and Chemistry Laboratory (STSPCL) [ZDXKFZ201410]
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/75018
Collection中国科学院金属研究所
Corresponding Authorwangxin@alum.imr.ac.cn; zpc113@sohu.com
Recommended Citation
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.
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