Investigation of pressure dependence of anisotropy and elastic modulus of SbSI compound in ferroelectric phase by Ab initio method

Abstract

The lattice constant of FE SbSI and the positions of the atoms were determined by geometric optimization at different pressures using Quantum Espresso (QE) software. Elastic constants were calculated for different pressure. Using these calculated elastic constants, bulk modulus, Young's modulus, shear modulus, Poisson ratio, anisotropic factor, acoustic velocity, compressibility, Debye temperature, Gruneisen constant and variation of minimum thermal conductivity with pressure were investigated. In addition, the mechanical stability, ductility/ brittle nature and Vicker hardness of the material were evaluated. Its anisotropy was examined in detail. Phase transition pressure was determined theoretically. The obtained results were compared with existing literature data.