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 0μ_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.