XANES measurements probing the local order and electronic structure of Pb1−xBaxZr0.40Ti0.60O3 ferroelectric materials

Abstract In this study, the electronic and local structures of Pb 1− x Ba x Zr 0.40 Ti 0.60 O 3 ferroelectric ceramic samples were characterized using X-ray absorption near-edge structure (XANES) measurements. The analysis of XANES spectra collected at the Ti K- and L-edges showed that the substitution of Pb by Ba leads to a decrease in the local distortion around the Ti atoms in the TiO 6 octahedron. The analysis of O K-edge XANES spectra and density of states ab initio calculations showed that the hybridization between the O 2 p and Pb 6 sp states is related to the displacement of Ti atoms in the TiO 6 octahedra. Based on these results, it is possible to determine that the degree of ferroelectricity in these samples and the manifestation of relaxor behavior are directly related to the weakening of O 2 p and Pb 6 sp hybridization.