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

TL;DR

This study uses first-principles calculations to explore the topological electronic properties of Sb(111) surfaces, revealing robustness of topological states in thin films and effects of doping on these states.

Contribution

It provides a detailed analysis of the topological states in Sb(111) surfaces considering spin-orbit coupling and doping effects, which was not comprehensively studied before.

Findings

Topological states are robust in six bilayers of Sb(111).

Non-magnetic Bi doping preserves topological states, magnetic Mn doping eliminates them.

Localized symmetric features appear with Bi or Mn doping.

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.