Anti-polarity in ideal BiMnO₃

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

doi:10.1021/ja073415u

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Journal article

Anti-polarity in ideal BiMnO₃

Baettig, Pio Materials Department, University of California, Santa Barbara, California - Chemistry Department, University of Fribourg, Switzerland - Department of Quantum Matter, ADSM, Hiroshima University, Japan
Seshadri, Ram Materials Department, University of California, Santa Barbara, California
Spaldin, Nicola A. Materials Department, University of California, Santa Barbara, California - Chemistry Department, University of Fribourg, Switzerland

21.07.2007

Published in:

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

English 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.

Faculty

Faculté des sciences et de médecine

Department

Département de Chimie

Language