Journal of the American Chemical Society, Vol.129, No.32, 9854-9854, 2007
Anti-polarity in ideal BiMnO3
The structure and properties of the possible multiferroic, BiMnO3, are calculated using the LDA+U method of density functional theory. The symmetry is found to be centrosymmetric C2/c with zero ferroelectric polarization. The stereochemically active Bi lone pairs form local dipole moments which order in an anti-polar arrangement.