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Chin. Phys. B, 2022, Vol. 31(4): 047105    DOI: 10.1088/1674-1056/ac46bc
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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.
Keywords:  first-principles study      antimony      topological states  
Received:  30 September 2021      Revised:  11 December 2021      Accepted manuscript online:  29 December 2021
PACS:  71.70.Ej (Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect)  
  73.20.At (Surface states, band structure, electron density of states)  
  68.55.Ln (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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