| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Electronic properties of defects in Weyl semimetal tantalum arsenide |
| Yan-Long Fu(付艳龙)1,2, Chang-Kai Li(李长楷)1,2, Zhao-Jun Zhang(张昭军)1,2, Hai-Bo Sang(桑海波)1,2, Wei Cheng(程伟)1,2,4, Feng-Shou Zhang(张丰收)1,2,3 |
1 Key Laboratory of Beam Technology of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China;
2 Beijing Radiation Center, Beijing 100875, China;
3 Center of Theoretical Nuclear Physics, National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou 730000, China;
4 Ningbo Institute of Industrial Technology, Chinese Academy of Sciences, Ningbo 315201, China |
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Abstract The tantalum arsenide (TaAs) is a topological Weyl semimetal which is a class of materials of gapless with three-dimensional topological structure. In order to develop a comprehensive description of the topological properties of the Weyl semimetal, we use the density functional theory to study several defects of TaAs after H irradiation and report the electronic dispersion curves and the density of states of these defects. We find that various defects have different influences on the topological properties. Interstitial H atom can shift the Fermi level. Both Ta vacancy with a concentration of 1/64 and As vacancy with a concentration of 1/64 destruct a part of the Weyl points. The substitutional H atom on a Ta site could repair only a part of the Weyl points, while H atom on an As site could repair all the Weyl points.
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Received: 23 March 2018
Revised: 20 June 2018
Accepted manuscript online:
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.55.Ak
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(Metals, semimetals, and alloys)
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73.20.At
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(Surface states, band structure, electron density of states)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11635003, 11025524, and 11161130520), the National Basic Research Program of China (Grant No. 2010CB832903), and the European Commissions of 7th Framework Programme (FP7-PEOPLE-2010-IRSES) (Grant No. 269131). |
Corresponding Authors:
Wei Cheng, Feng-Shou Zhang
E-mail: chengwei@bnu.edu.cn;fszhang@bnu.edu.cn
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Cite this article:
Yan-Long Fu(付艳龙), Chang-Kai Li(李长楷), Zhao-Jun Zhang(张昭军), Hai-Bo Sang(桑海波), Wei Cheng(程伟), Feng-Shou Zhang(张丰收) Electronic properties of defects in Weyl semimetal tantalum arsenide 2018 Chin. Phys. B 27 097101
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