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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...

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Detalles Bibliográficos
Autores principales:	Chen, Jia-Li, Blaha, Peter, Kaltsoyannis, Nikolas
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
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

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