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Updated: May 12, 2026

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Experimental visualization of the Bi-O covalency in ferroelectric bismuth ferrite (BiFeO3) by synchrotron X-ray
Kotaro Fujii1, Hiroki Kato, Kazuki Omoto
1Department of Chemistry and Materials Science, Graduate School of Science and Engineering, Tokyo Institute of Technology, 2-12-1-W4-17, O-okayama, Tokyo, 152-8551, Japan.
Abstract:
The experimental electron-density distribution of ferroelectric bismuth ferrite (BiFeO3) has been visualized using the synchrotron X-ray powder diffraction data and the maximum-entropy method. The present work has clearly revealed the partial covalency of the Bi-O bond, which is a key to understand the spontaneous polarization. Density functional theory (DFT) calculation has supported the validity of the experimental results.
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