Non-centrosymmetric Weyl semimetal state and strain effect in the twisted-brick phase transition metal monochalcogenides

Abstract

Weyl semimetals are a class of gapless electronic excitation topological quantum materials upon breaking time-reversal or inversion symmetry. Here, we demonstrate the existence of the Weyl semimetal state in the non-centrosymmetric twisted-brick phase MoTe theoretically. The topological properties and strain effects of MoTe have been systematically studied based on first-principles calculations and the Wannier-based tight-binding method. In the absence of spin–orbit coupling (SOC), MoTe exhibits gapless nodal loop states related to the mirror reflection symmetry. When the SOC is turned on, the two nodal loops split into 22 pairs of Weyl points (WPs) with opposite chirality. When the effect of uniaxial (ε_z) strain is taken into account, the Weyl semimetal phase of MoTe shows great robustness and striking tunable topological strength. In particular, the total number of WPs changes significantly under strain. MoTe under +4% and +8% uniaxial strains have only four pairs of WPs with a relatively large separation in momentum space. These results show that MoTe under weak strain is a promising partly ideal type I Weyl semimetal candidate, while the isolog structure WTe both opens a direct gap with and without SOC, showing a compensated semimetal state.