title: Fe, Mn, and Cr doped BiCoO₃ for magnetoelectric application: a first-principles study.
abstract: The tetragonal compound BiCoO(3) may play a significant role in magnetoelectric devices if its magnetism can be tuned and its strong ferroelectricity maintained. Here we have studied Fe, Mn, and Cr doped BiCoO(3) with a concentration of 12.5% by density functional theory (DFT) and DFT + U calculations. It is found that all the doped magnetic ions favor ferromagnetic coupling in the C-type antiferromagnetic BiCoO(3) lattice, leading to net magnetic moments of 1, 1, 0 μ(B) for Bi(8)Co(7)XO(24), where X = Fe, Cr, and Mn, respectively. Meanwhile, the Berry phase calculations indicate that the strong ferroelectricity is almost preserved for Fe, Cr, and Mn doped BiCoO(3), with values of 172.7, 152.1, and 169.8 µC cm(-2), respectively, close to the original polarization value of 174.9 µC cm(-2). As a result, Cr or Fe doping may be useful to make the BiCoO(3) system ferrimagnetic while maintaining its excellent ferroelectric performance.
authors.affiliation: Department of Physics and State Key Laboratory of Luminescent Materials and Devices, South China University of Technology, Guangzhou 510640, People's Republic of China.
authors.forename: Xing-Yuan
authors.initials: XY
authors.lastname: Chen
authors.forename: Ren-Yu
authors.initials: RY
authors.lastname: Tian
authors.forename: Jian-Ming
authors.initials: JM
authors.lastname: Wu
authors.forename: Yu-Jun
authors.initials: YJ
authors.lastname: Zhao
authors.forename: Hang-Chen
authors.initials: HC
authors.lastname: Ding
authors.forename: Chun-Gang
authors.initials: CG
authors.lastname: Duan