Geometric and Electronic Properties of SrCoO_2.5: An LSDA+U Study

The geometric and electronic properties of SrCoO_2.5 have been studied using the local-spin density approximation together with the Hubbard method. The geometric optimization shows that the energy of a unit supercell for SrCoO_2.5 with the space group Pnma is at least 1.37eV lower than the others, so we infer that the Pnma structure is the ground state of SrCoO_2.5 at low temperature. The electronic band structure calculations demonstrate that the paramagnetic ordering SrCoO_2.5 at high temperature has the character of an indirect band gap semi-conductor, while the antiferromagnetic ordering SrCoO_2.5 at low temperature has the character of a conductor. The magnetism calculation shows that the magnetic moment of Co is 2.96μ_B, comparable with the experimental measurement at the liquid nitrogen temperature, i.e. 3.30±0.5μ_B.