title: Experimental visualization of the Bi-O covalency in ferroelectric bismuth ferrite (BiFeO3) by synchrotron X-ray powder diffraction analysis.
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.
authors.affiliation: Department 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.
authors.forename: Kotaro
authors.initials: K
authors.lastname: Fujii
authors.forename: Hiroki
authors.initials: H
authors.lastname: Kato
authors.forename: Kazuki
authors.initials: K
authors.lastname: Omoto
authors.forename: Masatomo
authors.initials: M
authors.lastname: Yashima
authors.forename: Jun
authors.initials: J
authors.lastname: Chen
authors.forename: Xianran
authors.initials: X
authors.lastname: Xing