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| Preprint | PUBDB-2026-00982 |
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2024
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Report No.: arXiv:2404.06266
Abstract: A procedure for quantifying the U $5f$ electrons' covalence and degree of localization in U intermetallic compounds is presented. To this end, bulk sensitive hard and soft x-ray photoelectron spectroscopy were utilized in combination with density-functional theory (DFT) plus dynamical mean-field theory (DMFT) calculations. The energy dependence of the photoionization cross-sections allows the disentanglement of the U,$5f$ contribution to the valence band from the various other atomic subshells so that the computational parameters in the DFT,+,DMFT can be reliably determined. Applying this method to UGa$_2$ and UB$_2$ as model compounds from opposite ends of the (de)localization range, we have achieved excellent simulations of the valence band and core-level spectra. The width in the distribution of atomic U\,$5f$ configurations contributing to the ground state, as obtained from the calculations, quantifies the correlated nature and degree of localization of the U,5$f$. The findings permit answering the longstanding question why different spectroscopic techniques give seemingly different numbers for the U 5$f$ valence in intermetallic U compounds.
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Journal Article
Quantifying the $U 5f$ covalence and degree of localization in U intermetallics
Physical review research 6(3), 033068 (2024) [10.1103/PhysRevResearch.6.033068]
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