Structural, electronic and lattice dynamical properties of perovskite CaZrO < inf > 3 < /inf > under high pressure

Abstract

We report the structural, electronic and lattice dynamical properties of perovskite CaZrO3 (CZO) under pressure up to 30 GPa using density functional theory calculations. The obtained lattice parameters and bulk modulus using standard PBE-GGA functional are in good agreement with the experimental data. The computed phonon dispersion curves at 0 and 30 GPa pressures show the dynamical stability of ambient phase of CZO under high pressure. The calculated electronic structure using Tran-Blaha modified Becke-Johnson (TB-mBJ) potential shows that CZO is a direct band gap insulator with a band gap of 4.93 eV which is closely comparable with the experimental value of 5.7 eV and it is found to increase with pressure.