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
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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
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 9552
- DOI 10.1021/ja073415u
- Persistent URL
- https://folia.unifr.ch/unifr/documents/300745
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