Electronic properties of defects in Weyl semimetal tantalum arsenide

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.