Electronic properties of defects induced by hydrogen and helium radiation on Weyl semimetal niobium arsenic AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2018.12.049

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Highlights • Topological material is one of the hot materials in condensed matter physics. • However, less research has been done on the properties of defects for them. • Our study helps to gain insight into the properties of them. • We use the DFT method to study the this subject. • We find that the topological properties of NbAs are relatively stable. Niobium Arsenic (NbAs), presenting some novel properties, is a high-profile topological material in condensed matter physics. Our study focuses on the NbAs after hydrogen (H) and helium (He) radiation. There are a variety of defects induced. We investigate into the electronic properties of defects by analyzing electronic dispersion curves and density of states based on the DFT method. Meanwhile the formation energy of these defects are calculated. The impacts of radiation are various in different defects. Defects of interstitial H and He atom do not affect the topological properties of NbAs at low defect concentration. However, the other defects destruct part of the Weyl points, especially in the defects of vacancy and substitution As for Nb. In addition, Fermi levels of these defects shift and the degenerate bands are separate. From the perspective of formation energy, the defect of H interstitial is the easiest one to be formed in all the defects.