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

Phys Chem Chem Phys. 2013 May 14;15(18):6779-82. doi: 10.1039/c3cp50236h. Epub 2013 Apr 2.

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.