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Local Symmetry Effects in Actinide 4f X-ray Absorption in Oxides
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics. RIKEN Ctr Emergent Matter Sci, 2-1 Hirosawa, Wako, Saitama 3510198, Japan..
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2016 (English)In: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 88, no 8, 4169-4173 p.Article in journal (Refereed) PublishedText
Abstract [en]

A systematic X-ray absorption study at actinide N-6,(7) (4f -> 6d transitions) edges was performed for light-actinide oxides including data obtained for the first time for NpO2, PuO2 and UO3. The measurements were supported by ab initio calculations based on local-density approximation. with added 5f-5f Coulomb interaction (LDA+U). Improved energy resolution compared to common experiments at actinide L-2,L-3 (2p -> 6d transitions) edges allowed us to resolve the major structures of the 13 unoccupied 6d density of states (DOS) and estimate the crystal-field 116) splittings in the 6d shell directly from the spectra of light-actinide dioxides. The measurements demonstrated an enhanced sensitivity of the N-6,N-7, spectral shape to changes in the compound crystal structure. For nonstoichiometric NpO2-x, the filling of the entire band gap with Np 6d states was observed thus supporting a phase coexistence of Np metal and stoichiometric NpO2 which is in agreement with the tentative Np-O phase diagram.

Place, publisher, year, edition, pages
2016. Vol. 88, no 8, 4169-4173 p.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-297906DOI: 10.1021/acs.analchem.5b04380ISI: 000374706000001PubMedID: 27008406OAI: oai:DiVA.org:uu-297906DiVA: diva2:944302
Funder
Swedish Research CouncilEU, FP7, Seventh Framework Programme, 269903Swedish National Infrastructure for Computing (SNIC)
Available from: 2016-06-29 Created: 2016-06-28 Last updated: 2016-06-29Bibliographically approved

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Butorin, Sergei M.Oppeneer, Peter M.
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