Journal Article

PUBDB-2024-05102

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Quantifying the $U 5f$ covalence and degree of localization in U intermetallics

Marino, A.Extern* ; Christovam, D. S.Extern* ; Takegami, D.Extern* ; Falke, J. ; Carvalho, M. M. F. ; Okauchi, T. ; Chang, C.-F.Extern* ; Altendorf, S. G. ; Amorese, A.Extern* ; Sundermann, M.Extern*DESY* ; Gloskovskii, A.DESY* ; Gretarsson, H.DESY* ; Keimer, B.Extern* ; Andreev, A. V. ; Havela, L. ; Leithe-Jasper, A. ; Severing, A. (Corresponding author)Extern* ; Kuneš, J. ; Tjeng, L. H.Extern* ; Hariki, A.Extern*

2024
APS College Park, MD

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Please use a persistent id in citations: doi:10.1103/PhysRevResearch.6.033068  doi:10.3204/PUBDB-2024-05102

Abstract: 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$_2$ 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 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.

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)
2. PETRA-S (FS-PETRA-S)

Research Program(s):

1. 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) (POF4-632)
2. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
3. DFG project 387555779 - Von versteckter bis antiferromagnetischer Ordnung mit großem Moment in URu2Si2: eine Röntgenstrahluntersuchung der 5f Besetzung und Wellenfunktionssymmetrie. (387555779) (387555779)
4. DFG project 521584902 - Systematische HAXPES-Studie von auf Übergangsmetallen/Pb/Bi basierenden Energiematerialien (521584902) (521584902)

Experiment(s):

1. PETRA Beamline P01 (PETRA III)

Appears in the scientific report 2024

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Database coverage:
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