First-Principles Prediction on Structural, Elastic, Mechanical, and Electronic Properties of Chalcogenide Perovskite CaZrS3 under Pressure

Abstract

First-principles calculations using first-principles calculations have been performed to investigate the structural, elastic, and electronic properties of chalcogenide perovskite CaZrS₃ under different pressures. The calculated structural parameters and elastic constants show a good agreement with the other theoretical values. The details of pressure dependences of the structural parameters and elastic constants are also presented and discussed. According to our calculation, we found that the deformation resistances along the axial direction are stronger than the deformation resistances in shape. It is also found, the elastic constant C₁₁ is always bigger than the C₃₃ at the same pressure, showing that it is easier to compress along the c-axis than along the a-axis. For the calculated results of the pressure dependence of the electronic band structure, the total density of states and partial density of states of orthorhombic CaZrS₃. We found that the band gap decreases with the pressure, which provide some additional information about these chalcopyrite semiconductors under pressure to fundamental material physics.