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

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.