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

A. Modin, M. T. Suzuki, J. Vegelius, Y. Yun, D. K. Shuh, L. Werme, J. Nordgren, P. M. Oppeneer, S. M. Butorin

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8 Citations (Scopus)

Abstract

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 5 f 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 5 f -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.

Original languageEnglish
Article number315503
JournalJournal of Physics Condensed Matter
Volume27
Issue number31
DOIs
Publication statusPublished - 2015 Aug 12
Externally publishedYes

Keywords

  • DFT+U
  • actinide dioxides
  • x-ray spectroscopy

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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