Topological properties of Sb(111) surface: A first-principles study
Shuangxi Wang(王双喜)1,† and Ping Zhang(张平)2,3
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
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.
(Defects and impurities: doping, implantation, distribution, concentration, etc.)
Corresponding Authors:
Shuangxi Wang
E-mail: sxwang@cup.edu.cn
Cite this article:
Shuangxi Wang(王双喜) and Ping Zhang(张平) Topological properties of Sb(111) surface: A first-principles study 2022 Chin. Phys. B 31 047105
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