Theoretical investigations on the electronic structure and optical properties of orthorhombic Ce0.7Nd0.3AlO3 under pressure

Abstract

The electronic structure and optical properties of orthorhombic Ce0.7Nd0.3AlO3 under different pressures are studied with the Heyd–Scuseria–Ernzerhof screened hybrid functional. With the increase of pressure, both the lattice constants and the band gap show a decreasing trend. The pressure not only reduces the bandwidth of the middle and high valence bands but also increases the strength of the density of states. The main peak of the imaginary part of the dielectric constant and the static dielectric constant increase continuously with the increasing pressure. The blue-shift of prominent peaks of absorption coefficient, reflectivity, and energy-loss energy are obvious with the increasing pressure.