Topological properties of Sb(111) surface: A first-principles study |
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| Affiliation: | 1.Department of Materials Science and Engineering, China University of Petroleum, Beijing 102249, China;2.Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;3.Center for Applied Physics and Technology, Peking University, Beijing 100871, China |
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| Abstract: | First-principles calculations based on the density functional theory were performed to systematically study the electronic properties of the thin film of antimony in (111) orientation. By considering the spin-orbit interaction, for stoichiometric surface, the topological states keep robust for six-bilayer case, and can be recovered in the three-bilayer film, which are guaranteed by time-reversal symmetry and inverse symmetry. For reduced surface doped by non-magnetic Bi or magnetic Mn atom, localized three-fold symmetric features can be identified. Moreover, band structures show that the non-trivial topological states stand for non-magnetic substitutional Bi atom, while can be eliminated by adsorbed or substitutional magnetic Mn atom. |
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| Keywords: | first-principles study antimony topological states |
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