Multiplets and Crystal Fields: Systematics for X-Ray Spectroscopies
F. Vernay, B. Delley
TL;DR
This paper introduces a straightforward method for calculating atomic multiplet spectra relevant to X-ray spectroscopies like XAS and RIXS, validated through comparison with experimental data.
Contribution
The paper presents a new accessible computational approach for atomic multiplet spectra applicable to X-ray spectroscopic techniques.
Findings
Calculated spectra agree well with experimental data
Method simplifies the computation of atomic multiplet spectra
Applicable to XAS and RIXS experiments
Abstract
An easily accessible method is presented that permits to calculate spectra involving atomic multiplets relevant to X-ray Absorption Spectroscopy (XAS) and Resonant Inelastic X-ray Scattering (RIXS) experiments. We present specific examples and compare the calculated spectra with available experimental data
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Taxonomy
TopicsX-ray Diffraction in Crystallography · X-ray Spectroscopy and Fluorescence Analysis · Machine Learning in Materials Science