0587728 - FZÚ 2025 RIV US eng J - Journal Article
Marino, A. - Christovam, D.S. - Takegami, D. - Falke, J. - Carvalho, M.M.F. - Okauchi, T. - Chang, C.F. - Altendorf, S.G. - Amorese, A. - Sundermann, M. - Gloskovskii, A. - Gretarsson, H. - Keimer, B. - Andreev, Alexander V. - Havela, L. - Leithe-Jasper, A. - Severing, A. - Kuneš, J. - Tjeng, L.H. - Hariki, A.
Quantifying the U 5f covalence and degree of localization in U intermetallics.
Physical Review Research. Roč. 6, č. 3 (2024), č. článku 033068. E-ISSN 2643-1564
R&D Projects: GA ČR(CZ) GA21-09766S; GA MŠMT(CZ) EH22_008/0004591
Institutional support: RVO:68378271
Keywords : uranium compounds * delocalization of 5f electrons * magnetic properties
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 4.2, year: 2022
Method of publishing: Open access

A procedure for quantifying the U 5f electronic covalency and degree of localization in U intermetallic compounds is presented. 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 the computational parameters in the DFT + DMFT can be reliably determined. Applying this method to UGa2 and UB2 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 U 5f electrons.
Permanent Link: https://hdl.handle.net/11104/0354836