Abstract:
First principles calculations based on density functional theory have been employed to study the structural, electronic and magnetic properties of PrXO3(X: Fe, Cr, Mn, V) perovskite. The calculations were performed by full potential 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 PrMnO3, PrVO3and PrFeO3, a metallic behavior with GGA is seen and a half-metallic attitude with GGA+U (Ueff ≥3eV for PrMnO3, PrVO3 and Ueff ≥5eVfor PrFeO3) is depicted. It was found that Hubbard coefficient affects PrFeO3, PrMnO3 and PrVO3, while the value of eV is the most appropriate for PrCrO3.
