Charge density distribution of PbHfo3 in antiferroelectric phase

Electron charge density distributions of PbHfO3 in the antiferroelectric phase with an orthorhombic structure have been revealed by analyzing the high-energy synchrotron-radiation powder diffraction data using the maximum entropy method/Rietveld method. The covalent bonding natures of both the Pb-O and Hf-O bonds are clearly visualized at 100 K. The formation of Pb-O electron orbital hybridization is a new finding which characterizes the antiferroelectric phase, whereas Pb is ionic in the paraelectric phase with a cubic structure.