5 f-Shell correlation effects in dioxides of light actinides studied by O 1s x-ray absorption and emission spectroscopies and first-principles calculations

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.

Suzuki, M-T (author)
Vegelius, JohanUppsala universitet,Institutionen för fysik och astronomi(Swepub:uu)johve681 (author)
Yun, Y.Uppsala universitet,Institutionen för fysik och astronomi (author)
Shuh, D. K. (author)
Werme, L.Uppsala universitet,Institutionen för fysik och astronomi (author)
Nordgren, JosephUppsala universitet,Molekyl- och kondenserade materiens fysik(Swepub:uu)josenord (author)
Oppeneer, Peter M.Uppsala universitet,Materialteori(Swepub:uu)peopp623 (author)
Butorin, Sergei M.Uppsala universitet,Molekyl- och kondenserade materiens fysik(Swepub:uu)sergbuto (author)
Uppsala universitetInstitutionen för fysik och astronomi (creator_code:org_t)

By the author/editor: Modin, Anders; Suzuki, M-T; Vegelius, Johan; Yun, Y.; Shuh, D. K.; Werme, L.; show more...; Nordgren, Joseph; Oppeneer, Peter ...; Butorin, Sergei ...; show less...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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