X-ray Absorption Near-Edge Structure of the Actinide Dioxide Series (ThO2 – BkO2): A DFT + U Study
Year: 2025
Type: article
Abstract: We have systematically studied the X-ray absorption near-edge structure (XANES) of the actinide dioxide series (AnO 2, An = Th – Bk), performing simulations at the An L 3, An M 4, and O K edges. A periodic bulk model and the DFT + U method are employed for these simulations. Parameters, such as broadening factors and core-hole (CH) size and position, are chosen based on comparisons with experimental spectra. The ground states provide accurate predictions for the An L 3 edges, which are nearly identical across all An. The impact of the CH on the An M 4 edge simulations depends on the system, and a comparison across the An series shows a clear extension of the peaks to lower energies for the An M 4 edge. The CH is crucial for the accurate prediction of the O K edge, and extension of peaks to lower energies also shows in the pre-edge region of the O K edge along the An series.
Authors: Jia-Li Chen, Nikolas Kaltsoyannis
Institutions: University of Manchester, Soochow University
Language: English
Subfield: Radiation
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4410714758