Multichannel multiple scattering calculation of ${L}_{2,3}$-edge spectra of ${\text{TiO}}_{2}$ and ${\text{SrTiO}}_{3}$: Importance of multiplet coupling and band structure

Multichannel multiple scattering calculation of $L_{2, 3}$ -edge spectra of ${TiO}_{2}$ and ${SrTiO}_{3}$ : Importance of multiplet coupling and band structure

Peter Krüger

Phys. Rev. B 81, 125121 – Published 24 March 2010

Abstract

We report a theoretical study on x-ray absorption spectroscopy at the Ti- $L_{2, 3}$ -edge of rutile and anatase ${TiO}_{2}$ as well as ${SrTiO}_{3}$ . Using the first-principles multichannel multiple-scattering method, we obtain good agreement with experiment in all cases. We show that both multiplet-type electron correlation effects and the long-range band structure strongly influence the spectra. The differences in line shape between the three compounds are essentially a long-range effect which reflects the different crystal structures on a length scale of 1 nm.