Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

The density functional calculation is performed for centrosymmetric (La–Pm) GaO3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA exchange correlation to treat highly correlated electrons due to the very localized 4f orbitals of rare earth elements, and explore the influence of U=0.478 Ry on the magnetic phase stability and the densities of states. LSDA calculation shows that the ferromagnetic (FM) state of RGaO3 is energetically more favorable than the anti-ferromagnetic (AFM) one, except for LaGaO3 where the NM state is the lowest in energy. The energy band gaps of RGaO3 are found to be in the range of 3.8–4.0 eV, indicating the semiconductor character with a large gap.