科研之友
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摘要
We report a theoretical study on x-ray absorption spectroscopy at the Ti-L-2,L-3-edge of rutile and anatase TiO2 as well as SrTiO3. 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.
- 出版日期2010-3
