Influence of the muffin-tin approximation on the simulation of titanium K-edge X-ray absorption spectra of TiO2 (rutile and anatase phases)

摘要

X-Ray absorption near-edge structure (XANES) spectra at the Ti K-edge of TiO2 (rutile and anatase phases) have been analyzed. Theoretical analyses of the experimental data have been performed on the basis of both real-space full multiple scattering theory with muffin-tin approximation for potential shape and full-potential (beyond muffin-tin approximation) finite difference method. A full potential is required to satisfactorily reproduce experimental Ti K-edge XANES spectra in the TiO2.