Electronic Properties of Defects Induced by H Irradiation in Tantalum Phosphide  

作　　者：程伟 付艳龙 英敏菊 张丰收 

机构地区：[1]Key Laboratory of Beam Technology and Mater/al Modification of Ministry of Education,College of Nuclear Science and Technology,Beijing Normal University,Beijing 100875 [2]Beijing Radiation center,Beijing 100875 [3]Ningbo Institute of Industrial Technology,Chinese Academy of Sciences,Ningbo 315201 [4]Center of Theoretical Nuclear Physics,National Laboratory of Heavy Ion Accelerator of Lanzhou,Lanzhou 730000

出　　处：《Chinese Physics Letters》2017年第12期61-64,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 11635003,11025524,11675280 and11161130520;the Fundamental Research Funds for the Central Universities;the National Basic Research Program of China under Grant No 2010CB832903;the European Commissions 7th Framework Programme(FP7-PEOPLE-2010-IRSES)under Grant No 269131

摘　　要：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.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.

关 键 词：In TA 

分 类 号：O614.513[理学—无机化学]