First-principles study on the electronic structure of bismuth transition-metal oxides

T Shishidou, N Mikamo, Y Uratani, F Ishii… - Journal of Physics …, 2004 - iopscience.iop.org
T Shishidou, N Mikamo, Y Uratani, F Ishii, T Oguchi
Journal of Physics: Condensed Matter, 2004iopscience.iop.org
The electronic structure, magnetic and electric properties, and lattice stability of multiferroic
BiMnO 3 as a typical system in perovskite Bi transition-metal oxides (BiMO 3) are studied
from first principles. It is demonstrated theoretically for the first time that the orbital ordering
within the Mn eg orbitals is actually realized in BiMnO 3, being consistent with
crystallographic data, and plays a crucial role in the appearance of ferromagnetism. Total-
energy calculation shows the ferromagnetic state is indeed stabilized. Electrical polarization …
Abstract
The electronic structure, magnetic and electric properties, and lattice stability of multiferroic BiMnO 3 as a typical system in perovskite Bi transition-metal oxides (BiMO 3) are studied from first principles. It is demonstrated theoretically for the first time that the orbital ordering within the Mn e g orbitals is actually realized in BiMnO 3, being consistent with crystallographic data, and plays a crucial role in the appearance of ferromagnetism. Total-energy calculation shows the ferromagnetic state is indeed stabilized. Electrical polarization of BiMnO 3 is also estimated based on the Berry phase theory. Lattice instability to off-centred displacement, which is driven by strong covalent bonding between Bi 6p and O 2p states, is found to be rather common in the BiMO 3 series.
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