Magnetic Properties of SrO Doped with 3d Transition Metals

Based on the density functional theory and using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method, we study the (Sr, TM)O doped systems where TM = V, Cr, Mn, Fe, Co, and Ni atoms. In particular, we start first by relaxing the parameters of the corresponding structures. Then we discuss its electronic structures, magnetic stabilities, and half-metal properties using 3d transition metals. Among others, it has been shown that doping with Cr, Mn, Fe, and Co, the ferromagnetic phase can be stabilized using a double exchange mechanism. Moreover, we find that the half-metallic properties of these compounds are formed due to a large exchange splitting and the delocalized properties of the majority spin e (g) state and the minority spin t (eg) states.