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DFT + U Simulation of the X-ray Absorption Near-Edge Structure of Bulk UO(2) and PuO(2)
[Image: see text] Hubbard U-corrected density functional theory within the periodic boundary condition model in the WIEN2k code is used to simulate the actinide L(III) and O K edge X-ray absorption near-edge structure (XANES) for UO(2) and PuO(2). Spin-orbit coupling effects are included, as are pos...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10510436/ https://www.ncbi.nlm.nih.gov/pubmed/37736292 http://dx.doi.org/10.1021/acs.jpcc.3c03143 |