GGA + U Study of Electronic and Magnetic Properties of Pr(Fe/Cr)O3 Cubic Perovskites

First principles calculations based on density functional theory have been employed to study the structural, electronic and magnetic properties of Pr(Fe/Cr)O3 perovskite.The calculations were performed by fullpotential linearized augmented plane wave method with generalized gradient (GGA) and GGA + U approximations for the exchange and correlation functionals. The electronic properties show that PrCrO3 exhibits a complete half-metallic character for both approximations GGA and GGA + U with integer magnetic moment, while for PrFeO3, a metallic behavior with GGA is seen and a half-metallic attitude with GGA + U (for U ≥4eV) is depicted. It was found that Hubbard coefficient affects PrFeO3, while the value of eV is the most appropriate for PrCrO3.