| Autor: |
Shick, Alexander B., Wdowik, Urszula D., Halevy, Itzhak, Legut, Dominik |
| Zdroj: |
Scientific Reports; 10/25/2024, Vol. 14 Issue 1, p1-9, 9p |
| Abstrakt: |
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 . 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 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 and 58 of configurations is determined. Both XMCD and DFT+U(ED) point out the intermediate valence of uranium as well as itinerant-localized dichotomy in . [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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