Half-metallic ferromagnetism in PrMnO3 perovskite from first principles calculations

The structural, electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3 were calculated using the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, where U is on-site Coulomb interaction correction. We have analyzed the structural parameters, charge and spin densities, total and partial densities of states. The results show a half-metallic ferromagnetic ground state for PrMnO3 in GGA+U treatment, whereas semi-metallic ferromagnetic character is observed in GGA. The results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics. (C) 2013 Elsevier Ltd. All rights reserved.