Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO3 for different space groups: first-principles study
Abstract:We report structural, electronic, and magnetic properties of SrCoO 3 in Pm3m and P 4 /mbm space groups, which are calculated by using generalized gradient approximation corrected with on-site Coulomb repulsion U and exchange energies J. The cubic lattice parameter a and local magnetic moments of Co (µ Co ) are optimized by varying U at Co 3d site. Employing ultrasoft pseudopotential, the values of U = 8 eV and J = 0.75 eV are the best choice for Pm3m space group. We found the value of µ Co = 2.56 µ B , which i… Show more
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