Topological properties of Sb(111) surface: A density functional theory study

Abstract

By using first-principles plane wave calculations, we systematically study the electronic properties of the thin film of antimony in (111) orientation. Considering the spin-orbit interaction, for stoichiometric surface, the topological states keep robust for six bilayers, and can be recovered in the three bilayer film, which are guarantied by time-reversal symmetry and inverse symmetry. For reduced surface doped by Bi or Mn atom, localized 3-fold symmetric features can be identified. Moreover, the non-trivial topological states stand for non-magnetic substituted Bi atom, while can be eliminated by adsorbed or substituted magnetic Mn atom.