International Tables for Crystallography


Multiplet approaches in X-ray absorption spectroscopy
Frank de Groot. International Tables for Crystallography (2024). Vol. I [ doi:10.1107/S1574870720007491 ]

Abstract

An overview is given of the use of multiplet approaches in X-ray absorption spectroscopy. Crystal field multiplet calculations are adequate for the 2p X-ray absorption spectra of 3d transition-metal ions, in contrast to the 2p X-ray photoemission spectra, which are dominated by charge-transfer effects due to core-hole screening. In the case of 1s X-ray absorption there are no multiplet effects and a single-particle density-functional theory or two-particle Bethe–Salpeter calculation is sufficient.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.