3 research outputs found
Titanium and titanium oxides at the K- and L-edges: validating theoretical calculations of X-ray absorption and X-ray emission spectra with measurements
Using well-calibrated experimental data we validate theoretical X-ray
absorption spectroscopy (XAS) as well as X-ray emission spectroscopy (XES)
calculations for titanium (Ti), titanium oxide (TiO), and titanium dioxide
(TiO) at the Ti K- and L-edges as well as O K-edge. XAS and XES in
combination with a multi-edge approach offer a detailed insight into the
electronic structure of materials since both the occupied and unoccupied
states, are probed. The experimental results are compared with ab initio
calculations from the OCEAN package which uses the Bethe-Salpeter equation
(BSE) approach. Using the same set of input parameters for each compound for
calculations at different edges, the transferability of the OCEAN calculations
across different spectroscopy methods and energy ranges is validated. Thus, the
broad applicability for analysing and interpreting the electronic structure of
materials with the OCEAN package is shown