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5 f-Shell correlation effects in dioxides of light actinides studied by O 1s x-ray absorption and emission spectroscopies and first-principles calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
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2015 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 27, no 31, 315503Article in journal (Refereed) Published
Abstract [en]

Soft x-ray emission and absorption spectroscopic data are reported for the O 1s region of a single crystal of UO2, a polycrystalline NpO2 sample, and a single crystal of PuO2. The experimental data are interpreted using first-principles correlated-electron calculations within the framework of the density functional theory with added Coulomb U interaction (DFT+U). A detailed analysis regarding the origin of different structures in the x-ray emission and x-ray absorption spectra is given and the effect of varying the intra-atomic Coulomb interaction-U for the 5f electrons is investigated. Our data indicate that O 1s x-ray absorption and emission spectroscopies can, in combination with DFT+U calculations, successfully be used to study 5f-shell Coulomb correlation effects in dioxides of light actinides. The values for the Coulomb U parameter in these dioxides are derived to be in the range of 4-5 eV.

Place, publisher, year, edition, pages
2015. Vol. 27, no 31, 315503
Keyword [en]
actinide dioxides, x-ray spectroscopy, DFT plus U
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-260803DOI: 10.1088/0953-8984/27/31/315503ISI: 000358595500007PubMedID: 26202182OAI: oai:DiVA.org:uu-260803DiVA: diva2:849912
Funder
Swedish Research Council
Available from: 2015-08-31 Created: 2015-08-25 Last updated: 2017-12-04Bibliographically approved

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Nordgren, JosephOppeneer, Peter M.Butorin, Sergei M.

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