The physical properties of BiFe0.75Mn0.125Ti0.125O3 and La doped BiFe0.75Mn0.125Ti0.125O3 were first investigated by first principles calculation.
Ti and Mn co-doping has improved the magnetic moment of 2×1×2 BiFeO3 (zero magnetic moment) to ∼3μB.
The band gap of TM is direct, while those of BiFeO3 and La doped TM (LayBi1 − yFe0.75Ti0.125Mn0.125O3 (y=0.125,0.25)) are indirect.
La doping into the B sites of BiFe0.75Mn0.125Ti0.125O3 makes it more potential application on photovoltaic.
BiFe0.75Mn0.125Ti0.125O3 is transparent in the hole studied energy range, while LayBi1 − yFe0.75Ti0.125Mn0.125O3 (y=0.125,0.25) is nontransparent in the visible light region.