Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

1 Publication

Application of multi-edge HERFD-XAS to assess the uranium valence electronic structure in potassium uranate (KUO3)

Bes, R.; Leinders, G.; Kvashnina, K.


The uranium valence electronic structure in the prototypical undistorted perovskite
KUO3 is reported on the basis of a comprehensive experimental study using multi-
edge HERFD-XAS and relativistic quantum chemistry calculations based on DFT.
Very good agreement is obtained between theory and experiments, including the con-
firmation of previously reported Laporte forbidden f-f transitions and X-ray photo-
electron spectroscopic measurements. Many spectral features are clearly identified in
the probed U-f, U-p and U-d states and the contribution of the O-p states in those fea-
tures could be assessed. The octahedral crystal field strength, 10Dq, was found to be 6.6(1.5) eV and 6.9(4) eV from experiment and calculations respectively. Calculated
electron binding energies down to U-4f states are also reported.

Involved research facilities

Related publications


Years: 2023 2022 2021 2020 2019 2018 2017 2016 2015