Local structure of A-atom in ABO3 perovskites studies by RMC-EXAFS

The ferroelectric distortions in perovskites were a subject of numerous investigations for a long time. However, some controversial results still exist, coming from the analysis of diffraction (X-ray, neutron or electron) data and X-ray absorption spectra. In this study, our goal was to revisit these classical materials using recently developed methods without imposing any predefined structural model. Local environment around A-type atom in ABO₃ perovskites (SrTiO₃, BaTiO₃, EuTiO₃) was studied by X-ray absorption spectroscopy (XAS) in a wide range of temperatures (20–400 K). Using reverse Monte Carlo method enhanced by evolutionary algorithm, the 3D structure was extracted from the extended X-ray absorption fine structure (EXAFS) and interpreted in terms of the radial distribution functions (RDFs). Our findings show that both diffraction and XAS data are consistent, but reflect the structure of the material from different points of view. In particular, when strong correlations in the motion of certain atoms are present, the information obtained by XAS might lead to a different from expected shape of the RDF. At the same time, the average positions of all atoms are in good agreement with those given by diffraction. This makes XAS an important technique for studying interatomic correlations and lattice dynamics.