%0 Journal Article
%A Marino, Andrea
%A Christovam, Denise S.
%A Takegami, Daisuke
%A Falke, Johannes
%A Carvalho, Miguel M. F.
%A Okauchi, Takaki
%A Chang, Chun-Fu
%A Altendorf, Simone G.
%A Amorese, Andrea
%A Sundermann, Martin
%A Gloskovskii, Andrei
%A Gretarsson, Hlynur
%A Keimer, Bernhard
%A Andreev, Alexandr V.
%A Havela, Ladislav
%A Leithe-Jasper, Andreas
%A Severing, Andrea
%A Kuneš, Jan
%A Tjeng, Liu Hao
%A Hariki, Atsushi
%T Quantifying the U 5f covalence and degree of localization in U intermetallics
%J Physical review research
%V 6
%N 3
%@ 2643-1564
%C College Park, MD
%I APS
%M PUBDB-2024-05102
%P 033068
%D 2024
%X A procedure for quantifying the U 5⁢𝑓 electronic covalency 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 5⁢𝑓 contribution to the valence band from the various other atomic subshells so the computational parameters in the DFT+DMFT can be reliably determined. Applying this method to UGa<sub>2</sub> and UB<sub>2</sub>  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 5⁢𝑓 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. 
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:001270715500006
%R 10.1103/PhysRevResearch.6.033068
%U https://bib-pubdb1.desy.de/record/611888