SINGLE AND MULTIPLE-SCATTERING XAFS IN BAZRO3 - A COMPARISON BETWEEN THEORY AND EXPERIMENT

A comparison between theory and experiment is made for the XAFS of the Zr and Ba K-edges in BaZrO3. BaZrO3 is chosen because of its simple and well-understood structure but combines metallic atoms with oxygens. It is found that adding phase corrections to the theoretical XAFS significantly improves the accuracy of the structural parameters. These corrections are changes in the core electron threshold energy E(o) for each single scattering path involving a different type of backscattering atom. This, together with the fact that no corrections were needed for pure metal Cu, suggests that the phase corrections needed are due to charge distribution effects which are neglected in the theory.