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Figure 3
Theoretical Ca K-edge (upper panel) and S K-edge (lower panel) XANES of CaS obtained when the core hole was accounted for via the final-state approximation, when the core hole was included via the Slater transition-state approach, and when it was ignored. The calculations were performed using the SPRKKR code in the ASA mode, via the embedded cluster formalism. The experimental XANES of Xu et al. (2013BB31) is shown for comparison.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 26| Part 1| January 2019| Pages 152-158
https://doi.org/10.1107/S1600577518016144
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