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.

Domaines

Chimie
Fichier principal
Vignette du fichier
s41598-023-47579-7.pdf (1.49 Mo) Télécharger le fichier
Origine Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

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

Licence

Identifiants

Citer

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⟩
19 Consultations
6 Téléchargements

Altmetric

Partager

More