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Anti-polarity in ideal BiMnO₃

Baettig, Pio ; Seshadri, Ram ; Spaldin, Nicola A.

In: Journal of the American Chemical Society, 2007, vol. 129, no. 32, p. 9854 -9855

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.