Title :

Effect of carbon content on electronic structure of uranium carbides.

Author(s) :

Butorin, S. M. [Auteur]
Bauters, S. [Auteur]
Swiss-Norwegian Beamlines at the European Synchrotron Radiation Facility
Amidani, L. [Auteur]
Beck, A. [Auteur]
Rossberg, A. [Auteur]
Weiss, S. [Auteur]
Vitova, T. [Auteur]
Kvashnina, K. O. [Auteur]
Tougait, Olivier [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]

Journal title :

Scientific Reports

Abbreviated title :

Sci Rep

Volume number :

13

Pages :

20434

Publication date :

2023-11-30

ISSN :

2045-2322

HAL domain(s) :

Chimie

English abstract : [en]

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 ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
Centrale Lille
ENSCL
Univ. Artois

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Submission date :

2024-01-20T00:24:09Z
2024-02-09T15:38:28Z