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.
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
