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Effect of carbon content on electronic structure of uranium carbides.

Authors :
Butorin, Sergei M.
Bauters, Stephen
Amidani, Lucia
Beck, Aaron
Rossberg, André
Weiss, Stephan
Vitova, Tonya
Kvashnina, Kristina O.
Tougait, Olivier
Source :
Scientific Reports. 11/22/2023, Vol. 13 Issue 1, p1-9. 9p.
Publication Year :
2023

Abstract

The electronic structure of UC x (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 M 4 and L 3 edges. The full-relativistic density functional theory calculations taking into account the 5 f - 5 f Coulomb interaction U and spin-orbit coupling (DFT+U+SOC) were also performed for UC and UC 2 . While the U L 3 HERFD-XAS spectra of the studied samples reveal little difference, the U M 4 HERFD-XAS spectra show certain sensitivity to the varying carbon content in uranium carbides. The observed gradual changes in the U M 4 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 2 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 UC 2 , 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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
20452322
Volume :
13
Issue :
1
Database :
Academic Search Index
Journal :
Scientific Reports
Publication Type :
Academic Journal
Accession number :
173803441
Full Text :
https://doi.org/10.1038/s41598-023-47579-7