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Using well-calibrated experimental data we validate theoretical X-rayabsorption spectroscopy (XAS) as well as X-ray emission spectroscopy (XES)calculations for titanium (Ti), titanium oxide (TiO), and titanium dioxide(TiO$_2$) at the Ti K- and L-edges as well as O K-edge. XAS and XES incombination with a multi-edge approach offer a detailed insight into theelectronic structure of materials since both the occupied and unoccupiedstates, are probed. The experimental results are compared with ab initiocalculations from the OCEAN package which uses the Bethe-Salpeter equation(BSE) approach. Using the same set of input parameters for each compound forcalculations at different edges, the transferability of the OCEAN calculationsacross different spectroscopy methods and energy ranges is validated. Thus, thebroad applicability for analysing and interpreting the electronic structure ofmaterials with the OCEAN package is shown.

journal of analytical atomic spectrometry

Titanium and titanium oxides at the K- and L-edges: validating  theoretical calculations of X-ray absorption and X-ray emission spectra with  measurements