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@ARTICLE{Marino:611888,
      author       = {Marino, Andrea and Christovam, Denise S. and Takegami,
                      Daisuke and Falke, Johannes and Carvalho, Miguel M. F. and
                      Okauchi, Takaki and Chang, Chun-Fu and Altendorf, Simone G.
                      and Amorese, Andrea and Sundermann, Martin and Gloskovskii,
                      Andrei and Gretarsson, Hlynur and Keimer, Bernhard and
                      Andreev, Alexandr V. and Havela, Ladislav and Leithe-Jasper,
                      Andreas and Severing, Andrea and Kuneš, Jan and Tjeng, Liu
                      Hao and Hariki, Atsushi},
      title        = {{Q}uantifying the ${U} 5f$ covalence and degree of
                      localization in {U} intermetallics},
      journal      = {Physical review research},
      volume       = {6},
      number       = {3},
      issn         = {2643-1564},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {PUBDB-2024-05102},
      pages        = {033068},
      year         = {2024},
      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.},
      cin          = {DOOR ; HAS-User / FS-PETRA-S},
      ddc          = {530},
      cid          = {I:(DE-H253)HAS-User-20120731 /
                      I:(DE-H253)FS-PETRA-S-20210408},
      pnm          = {632 - Materials – Quantum, Complex and Functional
                      Materials (POF4-632) / 6G3 - PETRA III (DESY) (POF4-6G3) /
                      DFG project 387555779 - Von versteckter bis
                      antiferromagnetischer Ordnung mit großem Moment in URu2Si2:
                      eine Röntgenstrahluntersuchung der 5f Besetzung und
                      Wellenfunktionssymmetrie. (387555779) / DFG project
                      521584902 - Systematische HAXPES-Studie von auf
                      Übergangsmetallen/Pb/Bi basierenden Energiematerialien
                      (521584902)},
      pid          = {G:(DE-HGF)POF4-632 / G:(DE-HGF)POF4-6G3 /
                      G:(GEPRIS)387555779 / G:(GEPRIS)521584902},
      experiment   = {EXP:(DE-H253)P-P01-20150101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001270715500006},
      doi          = {10.1103/PhysRevResearch.6.033068},
      url          = {https://bib-pubdb1.desy.de/record/611888},
}