| Autor: |
Alexander B. Shick, Urszula D. Wdowik, Itzhak Halevy, Dominik Legut |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Scientific Reports, Vol 14, Iss 1, Pp 1-9 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2045-2322 |
| DOI: |
10.1038/s41598-024-75321-4 |
| Popis: |
Abstract Correlated band theory implemented as a combination of the relativistic density functional theory with exact diagonalization [DFT+U(ED)] of the Anderson impurity term with Coulomb repulsion U in the 5f shell is applied to the magnetic field polarized state of $$\hbox {UTe}_2$$ . We demonstrate that the DFT+U(ED) approach provides a good agreement with very recent x-ray absorbtion near edge structure (XANES) and x-ray magnetic circular dichroism (XMCD) experiments. The branching ratio for the $$M_{4,5}$$ edge transitions of uranium, and the valence spin-orbit interaction per hole were evaluated in a perfect agreement with the XANES. The orbital-to-spin moment ratio is calculated with DFT+U(ED) within the range of values extracted from XMCD data. The uranium atom 5f-shell ground state with 33 $$\%$$ of $$f^2$$ and 58 $$\%$$ of $$f^3$$ configurations is determined. Both XMCD and DFT+U(ED) point out the intermediate valence of uranium as well as itinerant-localized dichotomy in $$\hbox {UTe}_2$$ . |
| Databáze: |
Directory of Open Access Journals |
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