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Effect of carbon content on electronic structure of uranium carbides
The electronic structure of UC[Formula: see text] (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 [Formula: see text] and [Formula: see text] edges. The fu...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Nature Publishing Group UK
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10665328/ https://www.ncbi.nlm.nih.gov/pubmed/37993496 http://dx.doi.org/10.1038/s41598-023-47579-7 |
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author | Butorin, Sergei M. Bauters, Stephen Amidani, Lucia Beck, Aaron Rossberg, André Weiss, Stephan Vitova, Tonya Kvashnina, Kristina O. Tougait, Olivier |
author_facet | Butorin, Sergei M. Bauters, Stephen Amidani, Lucia Beck, Aaron Rossberg, André Weiss, Stephan Vitova, Tonya Kvashnina, Kristina O. Tougait, Olivier |
author_sort | Butorin, Sergei M. |
collection | PubMed |
description | The electronic structure of UC[Formula: see text] (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 [Formula: see text] and [Formula: see text] edges. The full-relativistic density functional theory calculations taking into account the [Formula: see text] Coulomb interaction U and spin-orbit coupling (DFT+U+SOC) were also performed for UC and UC[Formula: see text] . While the U [Formula: see text] HERFD-XAS spectra of the studied samples reveal little difference, the U [Formula: see text] HERFD-XAS spectra show certain sensitivity to the varying carbon content in uranium carbides. The observed gradual changes in the U [Formula: see text] 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[Formula: see text] 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[Formula: see text] , 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. |
format | Online Article Text |
id | pubmed-10665328 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-106653282023-11-22 Effect of carbon content on electronic structure of uranium carbides Butorin, Sergei M. Bauters, Stephen Amidani, Lucia Beck, Aaron Rossberg, André Weiss, Stephan Vitova, Tonya Kvashnina, Kristina O. Tougait, Olivier Sci Rep Article The electronic structure of UC[Formula: see text] (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 [Formula: see text] and [Formula: see text] edges. The full-relativistic density functional theory calculations taking into account the [Formula: see text] Coulomb interaction U and spin-orbit coupling (DFT+U+SOC) were also performed for UC and UC[Formula: see text] . While the U [Formula: see text] HERFD-XAS spectra of the studied samples reveal little difference, the U [Formula: see text] HERFD-XAS spectra show certain sensitivity to the varying carbon content in uranium carbides. The observed gradual changes in the U [Formula: see text] 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[Formula: see text] 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[Formula: see text] , 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. Nature Publishing Group UK 2023-11-22 /pmc/articles/PMC10665328/ /pubmed/37993496 http://dx.doi.org/10.1038/s41598-023-47579-7 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article Butorin, Sergei M. Bauters, Stephen Amidani, Lucia Beck, Aaron Rossberg, André Weiss, Stephan Vitova, Tonya Kvashnina, Kristina O. Tougait, Olivier Effect of carbon content on electronic structure of uranium carbides |
title | Effect of carbon content on electronic structure of uranium carbides |
title_full | Effect of carbon content on electronic structure of uranium carbides |
title_fullStr | Effect of carbon content on electronic structure of uranium carbides |
title_full_unstemmed | Effect of carbon content on electronic structure of uranium carbides |
title_short | Effect of carbon content on electronic structure of uranium carbides |
title_sort | effect of carbon content on electronic structure of uranium carbides |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10665328/ https://www.ncbi.nlm.nih.gov/pubmed/37993496 http://dx.doi.org/10.1038/s41598-023-47579-7 |
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