DFT study of electronic and optical properties of paraelectric AgNbO3 crystal under 0–50 GPa pressure

Abstract

We performed first-principles calculations on band structures and optical properties of perovskite AgNbO3 compound in paraelectric phase under 0–50 GPa employing DFT within LDA with ABINIT package. The band gaps and optical properties under pressure were studied and discussed. Moreover, real and imaginary parts of complex dielectric function, energy-loss spectrum, refractive index, extinction and absorption coefficients under pressure were obtained and discussed.