The RIXS spectra are dominated by multi-electronic effects and their modeling is usually achieved with semi-empirical techniques. Recent experimental RIXS studies of the oxygen K edge of TM oxide compounds suggest that this method enables to probe the optical excited states in close relation with optical spectroscopy. Because it relies on the bounding between the oxygen and the TM, multi-electronic effects and band mixings are intertwined and require advance computational methods.
The aim of this project is to study systematically the oxygen K edge RIXS in model TM oxides (e.g. TiO2, Fe2O3) and catalytically active TM compounds. Synchrotron-based experimental methods combined with state-of-art first principle calculations will be used in order to model the optical properties of relevant materials.
Special attention will be given to the research of the optimal computational technique that accounts for the multi-electronic effects in strongly correlated electron systems.