Abstract
AbstractThe TiKβ valence band spectra of a TiO2 (rutile) single crystal are measured polarized parallel and perpendicular to the tetragonal c‐axis. The shape of the spectra shows a strong anisotropy giving more information on the electronic structure of this substance than the corresponding unpolarized spectrum of a polycrystalline sample. Theoretical spectra are calculated for a TiO6 cluster with D2h symmetry on the basis of the results of a SW Xα cluster calculation. The agreement between the theoretical and experimental spectra is very good with respect to the calculated orbital energies and measured peak positions and is qualitatively satisfying regarding the intensities. For the last case, however, a cluster–cluster interaction along the c‐direction of rutile must be taken into consideration.
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