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Article Dans Une Revue Scientific Reports Année : 2023

Effect of carbon content on electronic structure of uranium carbides.

S. M. Butorin
  • Fonction : Auteur
L. Amidani
  • Fonction : Auteur
A. Beck
  • Fonction : Auteur
A. Rossberg
  • Fonction : Auteur
S. Weiss
  • Fonction : Auteur
T. Vitova
  • Fonction : Auteur
K. O. Kvashnina
  • Fonction : Auteur

Résumé

The electronic structure of UC (x = 0.9, 1.0, 1.1, 2.0) was studied by means of x-ray absorption spectroscopy (XAS) at the C K edge and measurements in the high energy resolution fluorescence detection (HERFD) mode at the U and edges. The full-relativistic density functional theory calculations taking into account the Coulomb interaction U and spin-orbit coupling (DFT+U+SOC) were also performed for UC and UC . While the U HERFD-XAS spectra of the studied samples reveal little difference, the U HERFD-XAS spectra show certain sensitivity to the varying carbon content in uranium carbides. The observed gradual changes in the U HERFD spectra suggest an increase in the C 2p-U 5f charge transfer, which is supported by the orbital population analysis in the DFT+U+SOC calculations, indicating an increase in the U 5f occupancy in UC as compared to that in UC. On the other hand, the density of states at the Fermi level were found to be significantly lower in UC2 , thus affecting the thermodynamic properties. Both the x-ray spectroscopic data (in particular, the C K XAS measurements) and results of the DFT+U+SOC calculations indicate the importance of taking into account U and SOC for the description of the electronic structure of actinide carbides.

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hal-04449689 , version 1 (09-02-2024)

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S. M. Butorin, S. Bauters, L. Amidani, A. Beck, A. Rossberg, et al.. Effect of carbon content on electronic structure of uranium carbides.. Scientific Reports, 2023, Scientific Reports, 13, pp.20434. ⟨10.1038/s41598-023-47579-7⟩. ⟨hal-04449689⟩
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