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
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.
Hong J, Hu Z, Probert M, Li K, Lv D, Yang X, Gu L, Mao N, Feng Q, Xie L, Zhang J, Wu D, Zhang Z, Jin C, Ji W, Zhang X, Yuan J and Zhang Z 2015 Nat. Commun.6 6293
[2]
Xu S Y, Belopolski I, Sanchez D S, Zhang C, Chang G, Guo C, Bian G, Yuan Z, Lu H, Chang T R, Shibayev P P, Prokopovych M L, Alidoust N, Zheng H, Lee C C, Huang S M, Sankar R, Chou F, Hsu C H, Jeng H T, Bansil A, Neupert T, Strocov V N, Lin H, Jia S and Hasan M Z 2015 Sci. Adv.1 e1501092
2017, Vol. 34 
