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

FUHR, J. D.; ROURA-BAS, P.; ALIGIA, A. A.

Physical Review B

American Physical Society

Año: 2021 vol. 103 p. 35126 - 35126

2469-9950

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 Ez < Ec (Ez > Ec ). We obtain that the critical field is E c 0.69 eV/A for the more realistic MLWF compared to Ec = 0.15 eV/A in the TB model. This suggests a larger stability of the topological phase of stanene when deposited on inert substrates.