Topological properties of Sb(111) surface: A first-principles study

doi:10.1088/1674-1056/ac46bc

中国物理B ›› 2022, Vol. 31 ›› Issue (4): 47105-047105.doi: 10.1088/1674-1056/ac46bc

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

收稿日期:2021-09-30 修回日期:2021-12-11 接受日期:2021-12-29 出版日期:2022-03-16 发布日期:2022-03-10
通讯作者: Shuangxi Wang E-mail:sxwang@cup.edu.cn

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

Received:2021-09-30 Revised:2021-12-11 Accepted:2021-12-29 Online:2022-03-16 Published:2022-03-10
Contact: Shuangxi Wang E-mail:sxwang@cup.edu.cn

摘要/Abstract

摘要： 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.

关键词: first-principles study, antimony, topological states

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.

Key words: first-principles study, antimony, topological states

中图分类号: (Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect)

71.70.Ej

73.20.At (Surface states, band structure, electron density of states) 68.55.Ln (Defects and impurities: doping, implantation, distribution, concentration, etc.)

Shuangxi Wang(王双喜) and Ping Zhang(张平). Topological properties of Sb(111) surface: A first-principles study[J]. 中国物理B, 2022, 31(4): 47105-047105.

Shuangxi Wang(王双喜) and Ping Zhang(张平). Topological properties of Sb(111) surface: A first-principles study[J]. Chin. Phys. B, 2022, 31(4): 47105-047105.

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Topological properties of Sb(111) surface: A first-principles study

Topological properties of Sb(111) surface: A first-principles study

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