Simulated field-modulated x-ray absorption in titania

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© 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.

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Journal of Chemical Physics

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