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XAS and RIXS in Strongly Correlated Systems: The Ab-Initio Multiplet Approach
Hidekazu Ikeno
Nanoscience and Nanotechnology Research Center, Research Organization for the 21st Century, Osaka Prefecture University, 1-2 Gakuen-cho, Naka-ku, Sakai Osaka 599-8570, Japan
Core-level x-ray spectroscopies are indispensable for investigating the relations between the electronic structures and physical properties of novel materials. In order to fully utilize the information from x-ray spectroscopy, appropriate electronic structure calculations are necessary. In case of transition metal compounds and rare-earth compounds, strong correlation among d- and f-electrons play dominant roll for spectral shapes. In this study, we have developed the ab-initio multiplet approaches for computing core-level x-ray spectroscopy including x-ray absorption spectra (XAS) and resonant inelastic x-ray scattering (RIXS) for strongly correlated systems. The developed method has powers to quantitatively reproduce and predict the spectra and can be applied to arbitrary atomic arrangements.