Effect of electron doping on the magnetic properties and electronic structures of Ba2MnMoO6

The electron-carrier-doping effects in an antiferromagnetic insulator Ba2MnMoO6 were investigated by La doping using the first-principles calculation. We examined the magnetic properties and the electronic structures for different doping ratios of La. The results indicate that a transition from an antiferromagnetic (AFM) insulating Ba2MnMoO6 to a AFM half-metallic Ba2-xLaxMnMoO6 (x ≤ 1.0) and then a AFM metallic phase (x = 1.5, 2.0) occurs upon La doping. The injected electron accommodated into the Mo 4d states accounts for the metallic properties. Moreover, the electron correlation plays a crucial role in the determination of the electronic structure. The evaluated magnetic ordering temperatures for the doping systems are all higher than room temperature revealing the potential applications.