Resonant X-Ray Emission Spectroscopy in Scandium Halides

Abstract

Theoretical calculations of the Sc 2p→3d→2p resonant X-ray emission spectroscopy (RXES) in ScF₃, ScCl₃ and ScBr₃ are performed with a ScX₆ (X = F, Cl and Br) cluster model. Effects of intra-atomic multiplet coupling and interatomic hybridization are taken into account. The cluster model parameters for these materials are determined by analyzing experimental results of X-ray photoemission spectroscopy (XPS) and RXES. Some of the results are compared with new experimental data for ScCl₃ and ScBr₃. In the RXES results, we pay attention to the intensity ratio of the spectra arising from nonbonding states, which have mainly two peaks due to the crystal field splitting. From the change of the spectral intensity in RXES we find that the character of the highest energy structure of the main peaks in X-ray absorption spectroscopy (XAS) varies from almost pure e_g state to the e_g and t_2g mixed state depending on the strength of the multiplet effect and hybridization effect.