Anti-polarity in ideal BiMnO₃
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Baettig, Pio
Materials Department, University of California, Santa Barbara, California - Chemistry Department, University of Fribourg, Switzerland - Department of Quantum Matter, ADSM, Hiroshima University, Japan
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Seshadri, Ram
Materials Department, University of California, Santa Barbara, California
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Spaldin, Nicola A.
Materials Department, University of California, Santa Barbara, California - Chemistry Department, University of Fribourg, Switzerland
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.
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Faculty
- Faculté des sciences et de médecine
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Department
- Département de Chimie
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Language
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Classification
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Chemistry
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/300745
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