Experimental visualization of the Bi–O covalency in ferroelectric bismuth ferrite (BiFeO3) by synchrotron X-ray powder diffraction analysis

Kotaro Fujii; Hiroki Kato; Kazuki Omoto; Masatomo Yashima; Jun Chen; Xianran Xing

doi:10.1039/C3CP50236H

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Experimental visualization of the Bi–O covalency in ferroelectric bismuth ferrite (BiFeO₃) by synchrotron X-ray powder diffraction analysis†

Kotaro Fujii,^a Hiroki Kato,^b Kazuki Omoto,^b Masatomo Yashima,*^ab Jun Chen*^c and Xianran Xing^c

Author affiliations

* Corresponding authors

^a Department of Chemistry and Materials Science, Graduate School of Science and Engineering, Tokyo Institute of Technology, 2-12-1-W4-17, O-okayama, Meguro-ku, Tokyo, Japan

^b Department of Materials Science and Engineering, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, 2-12-1-W4-17, O-okayama, Meguro-ku, Tokyo, Japan
E-mail: yashima@cms.titech.ac.jp

^c Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China
E-mail: junchen@ustb.edu.cn

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.

$Graphical abstract: Experimental visualization of the Bi–O covalency in ferroelectric bismuth ferrite (BiFeO3) by synchrotron X-ray powder diffraction analysis$

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Article information

DOI: https://doi.org/10.1039/C3CP50236H
Article type: Communication
Submitted: 18 Jan 2013
Accepted: 12 Mar 2013
First published: 14 Mar 2013

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Phys. Chem. Chem. Phys., 2013,15, 6779-6782

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Experimental visualization of the Bi–O covalency in ferroelectric bismuth ferrite (BiFeO₃) by synchrotron X-ray powder diffraction analysis

K. Fujii, H. Kato, K. Omoto, M. Yashima, J. Chen and X. Xing, Phys. Chem. Chem. Phys., 2013, 15, 6779 DOI: 10.1039/C3CP50236H

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