First principles multiplet calculations of the calcium L2, 3x-ray absorption spectra of CaO and CaF2

What is it about?

x-ray absorption spectra at the 3d-metal L2,3-edge (2p core level excitations to unoccupied levels) for the 3d-transition metal materials have been simulated for over 25 years with a multiplet model with adjustable parameters. Nowadays, ab initio multiplet models exist. This paper compares two ab initio methods to calculate Ca 2p spectra of calcium oxide and calcium fluoride with the multiplet model with adjustable parameters.

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Why is it important?

The paper shows that the semi-empirical (adjustable parameter) crystal field multiplet model is still better suited to fit with experimental spectra, but the ab initio multiplet models are getting closer to a good fit with experiment.