Phase transition, elastic and electronic properties of topological insulator Sb₂Te₃ under pressure: First principle study

The phase transition, elastic and electronic properties of three phases (phaseI, II, and III) of Sb₂Te₃ are investigated by using the generalized gradient approximation (GGA) with the PBESOL exchange-correlation functional in the framework of density-functional theory. Some basic physical parameters, such as lattice constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, acoustic velocity, and Debye temperature Θ are calculated. The obtained lattice parameters under various pressures are consistent with experimental data. Phase transition pressures are 9.4GPa (I→II) and 14.1GPa (II→III), which are in agreement with the experimental results. According to calculated elastic constants, we also discuss the ductile or brittle characters and elastic anisotropies of three phases. PhasesI and III are brittle, while phaseII is ductile. Of the three phases, phaseII has the most serious degree of elastic anisotropy and phaseIII has the slightest one. Finally, we investigate the partial densities of states (PDOSs) of three phases and find that the three phases possess some covalent features.