Mechanisms of near edge fine structure formation in K-edge absorption spectra of oxygen and metal atoms in the perovskite-structure titanates

Abstract Full multiple scattering in the cluster approximation with semiempirical MT potential was used for thorough investigation of the near-edge fine structure of Ti and O K spectra from $ PbTiO_{3} $, $ BaTiO_{3} $, $ CaTiO_{3} $ and $ SrTiO_{3} $ crystals. The calculated spectra were shown to b...
Ausführliche Beschreibung

Abstract Full multiple scattering in the cluster approximation with semiempirical MT potential was used for thorough investigation of the near-edge fine structure of Ti and O K spectra from $ PbTiO_{3} $, $ BaTiO_{3} $, $ CaTiO_{3} $ and $ SrTiO_{3} $ crystals. The calculated spectra were shown to be in good agreement with the experiment. The mechanisms underlying the emergence of fine structure elements of the spectra were revealed. Near-edge structure of titanium K spectra was examined in detail. In the general case, this structure was found to have five features of various nature. The quantitative description of near-edge structure requires a model of incomplete shielding of the 1s hole. Substantiation of this model was proposed. Ausführliche Beschreibung