Abstract
Tetragonal BiFeO3 (BFO), which has a giant spontaneous polarization, has attracted a great deal of attention recently. In this paper, we systematically study the structural, magnetic, electronic and optic properties of BFO, BiFe0.75Mn0.25O3 (BFMM), and BiFe0.75Ti0.125Mn0.125O3 (BFMT). Results show that doping Ti and Mn into the Fe sites increases the c/a ratio and enhances the magnetization of BiFeO3 from 0 to 5 μB. The crystal symmetry changes from orthogonality to tetragonality with half of the Mn atoms being replaced by Ti in BiFe0.75Mn0.25O3, which suppresses the energy splitting of the Mn 3d orbitals and thus enlarge the band gap to 1.21 eV for BiFe0.75Ti0.125Mn0.125O3. Our calculated Bader charge and charge density difference show that the smallest volume of BiFe0.75Mn0.25O3 arises from the strong Mn–O bonds in BiFe0.75Mn0.25O3. Further investigations indicate similar optical behaviors for BiFeO3 and BiFe0.75Ti0.125Mn0.125O3. However, BiFe0.75Mn0.25O3 exhibits strong absorption in the infrared region for the transition from O 2p to Mn \({e_{g}^{2}}\) and \(t_{2g}^{3}\).
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