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5 f-Shell correlati...
5 f-Shell correlation effects in dioxides of light actinides studied by O 1s x-ray absorption and emission spectroscopies and first-principles calculations
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- Modin, Anders (author)
- Uppsala universitet,Institutionen för fysik och astronomi
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Suzuki, M-T (author)
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- Vegelius, Johan (author)
- Uppsala universitet,Institutionen för fysik och astronomi
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- Yun, Y. (author)
- Uppsala universitet,Institutionen för fysik och astronomi
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Shuh, D. K. (author)
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- Werme, L. (author)
- Uppsala universitet,Institutionen för fysik och astronomi
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- Nordgren, Joseph (author)
- Uppsala universitet,Molekyl- och kondenserade materiens fysik
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- Oppeneer, Peter M. (author)
- Uppsala universitet,Materialteori
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- Butorin, Sergei M. (author)
- Uppsala universitet,Molekyl- och kondenserade materiens fysik
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(creator_code:org_t)
- 2015-07-23
- 2015
- English.
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In: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 27:31
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- actinide dioxides
- x-ray spectroscopy
- DFT plus U
Publication and Content Type
- ref (subject category)
- art (subject category)
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