Resonant X-Ray Emission Spectroscopy in Scandium Halides (Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties)

概要

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Theoretical calculations of the Sc 2p → 3d → 2p resonant X-ray emission spectroscopy (RXES) in ScF_3, ScCl_3 and ScBr_3 are performed with a ScX_6 (X = F, Cl and Br) cluster model. Effects of intra-atomic multiple! 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 ScCl_3 and ScBr_3. 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.
社団法人日本物理学会の論文
2004-03-15