Pressure-Induced Isostructural Electronic Topological Transitions In 2h-Mote2: X-Ray Diffraction And First-Principles Study

Synchrotron x-ray diffraction measurements on powder 2H-MoTe2 (P6(3)/mmc) up to similar to 46 GPa have been performed along with first-principles based density functional theoretical analysis to probe the isostructural transition in low pressure regime and two electronic topological transitions (ETT) of Lifshitz-type in high pressure regime. The low pressure isostructural transition at similar to 7 GPa is associated with the lattice parameter ratio c/a anomaly and the change in the compressibility of individual layers. The pressure dependence of the volume by linearizing the Birch-Murnaghan equation of state as a function of Eulerian strain shows a clear change of the bulk modulus at the ETT pressure of similar to 20 GPa. The minimum of c/a ratio around 32 GPa is associated with the change in topology of electron pockets marked as second ETT of Lifshitz-type. We do not observe any structural transition up to the maximum applied pressure of similar to 46 GPa under quasi-hydrostatic condition.