Density-Functional Theory Investigation of Sr2CrOsO6 with Cubic Symmetry Using Modified Becke-Johnson Potential

We investigate the electronic structures and optical dielectric functions of the high temperature phase of Sr2CrOsO6 with cubic structure by using Tran and Blaha's modified Becke and Johnson exchange potential. In the absence of spin-orbit coupling, the total spin moment is 0 mu(B). When spin-orbit coupling is included, the small total spin moment and an unquenched Os orbital moment appear, and the spin non-conservation gap becomes smaller. The calculated net magnetic moment is smaller than the popular generalized gradient approximation result, and the spin non-conservation gap is larger. The optical dielectric functions with spin-orbit coupling are not very different from the ones without spin-orbit coupling.