LAUSR

Using the first-principle DFT method and LSDA+ U calculations, we have performed a detailed investigation on the structural and magnetic ground states of strongly correlated M CoO3 (M= Bi, La) perovskites. Magneticphase stabilities, structural behaviors and electronic properties of both materials have been investigated. LSDA+ U calculations show that the antiferromagnetic (AFM)-C phase in the tetragonal La/BiCoO3 is energetically more favorable than the other configurations, and both rhombohedral materials are nonmagnetic. All structural data of tetragonal BiCoO3 and rhombohedral LaCoO3 compounds are found in excellent agreement with the experiment for Ueff= 6 eV. We have predicted also band gaps and magnetic moments with a good accuracy via the band structure calculations. From the total and partial densities of states, we have shown the important role of O p Co d and Bi/La s-O p hybridizations in both systems.