2023
DOI: 10.1016/j.elspec.2023.147286
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As K-edge absorption at high pressures in AFeAs (A=Na/Li): First principles results

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“…To perform the sodium (Na) K edge XANES calculations, I utilized 2 × 2 × 2 and 3 × 3 × 3 face centred cubic supercells based on the existing literature for various compounds [27][28][29][30] . In this discussion, our primary focus is on the behaviour of the Na 1s core electron (s → p electronic transitions) with and without considering the core hole electron in the Na 2 He compound.…”
Section: Na K Edge In Na 2 He For Xanesmentioning
confidence: 99%
“…To perform the sodium (Na) K edge XANES calculations, I utilized 2 × 2 × 2 and 3 × 3 × 3 face centred cubic supercells based on the existing literature for various compounds [27][28][29][30] . In this discussion, our primary focus is on the behaviour of the Na 1s core electron (s → p electronic transitions) with and without considering the core hole electron in the Na 2 He compound.…”
Section: Na K Edge In Na 2 He For Xanesmentioning
confidence: 99%