Abstract
The electronic structure, magnetic and electric properties, and lattice stability of multiferroicBiMnO3 as a typical system in perovskite Bi transition-metal oxides(BiMO3) are studied from first principles. It is demonstrated theoreticallyfor the first time that the orbital ordering within the Mneg orbitals isactually realized in BiMnO3, being consistent with crystallographic data, and plays a crucial rolein the appearance of ferromagnetism. Total-energy calculation showsthe ferromagnetic state is indeed stabilized. Electrical polarization ofBiMnO3 is also estimated based on the Berry phase theory. Lattice instability tooff-centred displacement, which is driven by strong covalent bondingbetween Bi 6p and O 2p states, is found to be rather common in theBiMO3 series.
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