Abstract
The topological insulating behavior of β-GaS and GaS-II is investigated under uniaxial tensile strains, based on ab initio calculations with the Tran–Blaha modified Becke–Johnson potential. We found that the strain-induced topological phase transition only occurs in GaS-II, notwithstanding the same space group. The distinct topological insulating behavior of the two isomers are demonstrated to originate from the variation of the band gap, which is a direct consequence of the uniaxial-stretching-strengthened interlayer - interactions. The present finding provides a new perspective in exploring the topological behavior in materials with similar compositions and space group.
- Received 6 July 2013
DOI:https://doi.org/10.1103/PhysRevB.88.235301
©2013 American Physical Society