First principles investigations on the half metallic properties of Sr(2)MOsO(6) (M = V, Mn, Fe, Co)

The electronic and magnetic properties of Sr(2)MOsO(6) (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. Sr(2)VOsO(6) and Sr(2)CoOsO(6) are viable candidates of half metal, in particular Sr(2)CoOsO(6). Sr(2)MnOsO(6) is metallic, while Sr(2)FeOsO(6) is a semiconductor. The transition metals Mn(3+), Fe(3+) and Co(2+) are in high spin states. (C) 2010 Elsevier B.V. All rights reserved