Ab initio study of ferromagnetic La0 × 5Ba0 × 5CoO3

We study structure and magnetic properties of La0,5Ba0,5CoO3 (LBCO) using ab initio density functional theory (DFT) method based on pseudopotentials and a plane-wave basis. We find the cubic structure of LBCO is ferromagnetic and lower in energy than the nonmagnetic rhombohedral structure. Through the calculation of -point phonons of LBCO in the cubic structure, we determine its structural instabilities and find that they correspond to the structural phase transition accompanying a para-ferromagnetic transition observed recently.