| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Electronic Properties of Defects Induced by H Irradiation in Tantalum Phosphide |
| Wei Cheng1,2,3, Yan-Long Fu1,2, Min-Ju Ying1,2, Feng-Shou Zhang1,2,4** |
1Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875
2Beijing Radiation center, Beijing 100875
3Ningbo Institute of Industrial Technology, Chinese Academy of Sciences, Ningbo 315201
4Center of Theoretical Nuclear Physics, National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou 730000
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| Cite this article: |
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Wei Cheng, Yan-Long Fu, Min-Ju Ying et al 2017 Chin. Phys. Lett. 34 127101 |
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Abstract Tantalum phosphide (TaP) is predicted to be a kind of topological semimetal. Several defects of TaP induced by H irradiation are studied by the density functional theory. Electronic dispersion curves and density of states of these defects are reported. Various defects have different impacts on the topological properties. Weyl point positions are not affected by most defects. The H atom can tune the Fermi level as an interstitial. The defect of substitutional H on P site does not affect the topological properties. P and Ta vacancies of concentration 1/64 as well as the defect of substitutional H on Ta site destruct part of the Weyl points.
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Received: 09 August 2017
Published: 24 November 2017
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| PACS: |
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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71.20.Gj
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(Other metals and alloys)
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| Fund: Supported by the National Natural Science Foundation of China under Grant Nos 11635003, 11025524, 11675280 and 11161130520, the Fundamental Research Funds for the Central Universities, the National Basic Research Program of China under Grant No 2010CB832903, and the European Commissions 7th Framework Programme (FP7-PEOPLE-2010-IRSES) under Grant No 269131. |
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