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Charge-transfer effect in Fe 2pcore-level x-ray photoemission spectra of trivalent Fe oxides: LDA + DMFT study
Keisuke Higashi1, Tatsuya Yamaguchi1, Yoshihiro Takahashi1
1Department of Physics and Electronics, Graduate School of Engineering, Osaka Metropolitan University, 1-1 Gakuen-cho, Nakaku, Sakai, Osaka 599-8531, Japan.
Abstract:
Motivated by recent hard x-ray photoemission spectroscopy (XPS) experiment for trivalent Fe oxides Sr2FeMoO6(ferrimagnetic correlated metal) and LaFeO3(antiferromagnetic Mott insulator) (Phuyalet al2021J. Phys. Chem.C12511249-56), we present a theoretical analysis of the Fe 2pcore-level spectra using a computational method based on local density approximation combined with dynamical mean-field theory. We find that a nonlocal screening (NLS) effect in the XPS final states is crucial for interpreting the experimental XPS result of both the Fe oxides. A close relationship between the NLS feature in core-level spectra and a long-range magnetic ordering is emphasized.
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