Investigation of electronic structure and optical properties of rhombohedral PbZrO3 under pressure

Abstract

Using the method of Heyd-Scuseria-Ernzerhof screened hybrid functional, we investigate the electronic structure and optical properties of rhombohedral PbZrO3 under pressure. The results indicated that both the lattice constant and band gap decrease with the increase of pressure. For understanding the optical response, the real part and imaginary part of dielectric function of PbZrO3 have studied as well as the absorption coefficient, reflectivity and extinction coefficient. The static dielectric constant increases with the decrease of the pressure, but the prominent peak of the imaginary part of dielectric function is opposite. Main peaks of the absorption coefficient, reflectivity, and energy-loss function shift toward to the higher energies with the increase of the pressure, and the amplitute of prominent peak in energy-loss function decreases.