Probing unoccupied Yb states in by -edge x-ray absorption spectroscopy
Phys. Rev. B 112, 245164 – Published 29 December, 2025
DOI: https://doi.org/10.1103/p3s4-2dpf
Abstract
Yb x-ray photoelectron spectroscopy (XPS) and -edge x-ray absorption spectroscopy (XAS) are powerful techniques for determining the valence state of Yb compounds. In particular, -edge XAS directly probes optical transitions from the Yb core level into unoccupied Yb states, thereby providing access to the broad conduction band derived from Yb orbitals. In this study, we demonstrate that properly accounting for the band-shape effect is essential for a reliable analysis of -edge XAS spectra. For , we compared high-energy-resolution fluorescence-detected XAS (HERFD-XAS) with theoretical spectra based on an impurity Anderson model and identified characteristic spectral features that reflect the Yb band structure obtained from first-principles calculations. To resolve ambiguities in the interpretation of the -edge XAS arising from the band-shape effect, we incorporated available XPS data, and both the HERFD-XAS and XPS spectra were consistently reproduced using a single electronic-state model. In addition to extracting the band-shape information, our analysis further suggests the presence of a finite interorbital Coulomb repulsion () between the Yb and states.