First principles investigations on the half metallic properties of Sr2MOsO6 (M = V, Mn, Fe, Co)

The electronic and magnetic properties of Sr2MOsO6 (M = V, Mn, Fe, Co) have been studied by first principles calculations. Three structures are considered for each compound, i.e., cubic Fm-3m, tetragonal I4/m and monoclinic P2(1)/n. For M = V, Co, monoclinic P2(1)/n is favored, while tetragonal I4/m is favored for M = Mn, Fe. Sr2VOsO6 and Sr2CoOsO6 are viable candidates of half metal, in particular Sr2CoOsO6. Sr2MnOsO6 is metallic, while Sr2FeOsO6 is a semiconductor. The transition metals Mn3+, Fe3+ and Co2+ are in high spin states. (C) 2010 Elsevier B.V. All rights reserved.