Effects of Ti and Mn Co-substitution on P4mm BiFeO3: An Ab Initio Calculation

Effects of Ti and Mn Co-substitution on P4mm BiFeO3: An Ab Initio Calculation 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, BiFe0.75Mn0.25 O 3 (BFMM), and BiFe0.75Ti0.125Mn0.125 O 3 (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 BiFe0.75Mn0.25 O 3, which suppresses the energy splitting of the Mn 3d orbitals and thus enlarge the band gap to 1.21 eV for BiFe0.75Ti0.125Mn0.125 O 3. Our calculated Bader charge and charge density difference show that the smallest volume of BiFe0.75Mn0.25 O 3 arises from the strong Mn–O bonds in BiFe0.75Mn0.25 O 3. Further investigations indicate similar optical behaviors for BiFeO3 and BiFe0.75Ti0.125Mn0.125 O 3. However, BiFe0.75Mn0.25 O 3 exhibits strong absorption in the infrared region for the transition from O 2p to Mn e g 2 ${e_{g}^{2}}$ and t 2 g 3 $t_{2g}^{3}$ . http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Superconductivity and Novel Magnetism Springer Journals

Effects of Ti and Mn Co-substitution on P4mm BiFeO3: An Ab Initio Calculation

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Springer US
Copyright © 2017 by Springer Science+Business Media New York
Physics; Strongly Correlated Systems, Superconductivity; Magnetism, Magnetic Materials; Condensed Matter Physics; Characterization and Evaluation of Materials
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