Simulated field-modulated x-ray absorption in titania
© 2020 Author(s). In this paper, we present a method to compute the x-ray absorption near-edge structure (XANES) spectra of solid-state transition metal oxides using real-time time-dependent density functional theory, including spin-orbit coupling effects. This was performed on bulk-mimicking anatase titania (TiO2) clusters, which allows for the use of hybrid functionals and atom-centered all electron basis sets. Furthermore, this method was employed to calculate the shifts in the XANES spectra of the Ti L-edge in the presence of applied electric fields to understand how external fields can modify the electronic structure, and how this can be probed using x-ray absorption spectroscopy. Specifically, the onset of t2g peaks in the Ti L-edge was observed to red shift and the eg peaks were observed to blue shift with increasing fields, attributed to changes in the hybridization of the conduction band (3d) orbitals.
Publication Source (Journal or Book title)
Journal of Chemical Physics
Darapaneni, P., Meyer, A., Sereda, M., Bruner, A., Dorman, J., & Lopata, K. (2020). Simulated field-modulated x-ray absorption in titania. Journal of Chemical Physics, 153 (5) https://doi.org/10.1063/5.0009677