Maximally localized Wannier functions for describing a topological phase transition in stanene

Abstract

Starting from first-principles calculations on pristine stanene and using maximally localized Wannier functions (MLWFs), we analyze the different phases of the system when it is driven to a topological phase transition. The transition is achieved by a continuous parameter represented by an external electric field Ez as a generic inversion-symmetry-breaking term. We also compare the results with those of a multiorbital tight-binding (TB) model for stanene, whose hopping integrals are determined by Slater-Koster parameters. The system is in a topological (trivial) phase for EzEc). We obtain that the critical field is Ec≃0.69eV/Å for the more realistic MLWF compared to Ec≃0.15eV/Å in the TB model. This suggests a larger stability of the topological phase of stanene when deposited on inert substrates.