Abstract
Using first-principles calculations, we investigate the band structure evolution and topological phase transitions in TlBiS2 and TlSbS2 under hydrostatic pressure as well as uniaxial and biaxial strain. The phase transitions are identified by parity analysis and by calculating the surface states. Zero, one, and four Dirac cones are found for the (111) surfaces of both TlBiS2 and TlSbS2 when the pressure grows, which confirms trivial-nontrivial-trivial phase transitions. The Dirac cones at the points are anisotropic with large out-of-plane component. TlBiS2 shows normal, topological, and topological crystalline insulator phases under hydrostatic pressure, thus being the first compound to exhibit a phase transition from a topological to a topological crystalline insulator.
Highlights
Using first-principles calculations, we investigate the band structure evolution and topological phase transitions in TlBiS2 and TlSbS2 under hydrostatic pressure as well as uniaxial and biaxial strain
Interest is shifting to the socalled topological crystalline insulators[26,27], which are different from standard topological insulators in that the gapless surface states are protected by mirror symmetry rather than by timereversal symmetry
We have studied the topological properties of TlBiS2 and TlSbS2 under strain
Summary
Emergence of topological and topological crystalline phases in TlBiS2 and TlSbS2. PSE Division, KAUST, Thuwal 23955-6900, Kingdom of Saudi Arabia. Using first-principles calculations, we investigate the band structure evolution and topological phase transitions in TlBiS2 and TlSbS2 under hydrostatic pressure as well as uniaxial and biaxial strain. The phase transitions are identified by parity analysis and by calculating the surface states. One, and four Dirac cones are found for the (111) surfaces of both TlBiS2 and TlSbS2 when the pressure grows, which confirms trivial-nontrivial-trivial phase transitions. The Dirac cones at the M points are anisotropic with large out-of-plane component. TlBiS2 shows normal, topological, and topological crystalline insulator phases under hydrostatic pressure, being the first compound to exhibit a phase transition from a topological to a topological crystalline insulator
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