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TT: Fachverband Tiefe Temperaturen

TT 4: f-Electron Systems

TT 4.10: Talk

Monday, March 18, 2024, 12:15–12:30, H 3005

Valence-to-core RIXS at the uranium M5 edge in UO2 and UF4 — •Ondrej Stejskal and Jindrich Kolorenc — Institute of Physics (FZU), Czech Academy of Sciences, Prague, Czech Republic

Motivated by a recent experimental study [1], we simulate the valence-to-core resonant inelastic x-ray scattering (RIXS) measured at the uranium M5 edge in insulating compounds UO2 and UF4. To do so, we employ the Anderson impurity model from LDA+DMFT electronic-structure calculations [2]. We find that the feature experimentally observed at an energy loss of roughly 10 eV above the white line reflects the charge-transfer excitations from the uranium 5f to the ligand 2p states, in agreement with other closely related investigations [3]. We analyze how the intensity of this feature depends on the metal–ligand hybridization and discuss whether there is a direct link between the energy loss, at which the feature is observed, and the band gap as argued in [1].

[1] J. G. Tobin et al., J. Phys.: Condens. Matter 34 (2022) 505601.

[2] J. Kolorenc, A. Shick, A. Lichtenstein, Phys. Rev. B 92 (2015) 085125.

[3] Kvashnina et al., Chem. Commun. 54 (2018) 9757.

Keywords: uranium; electronic structure; theory; DMFT; RIXS