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.