三价铁氧化物Fe 2芯能级X射线光电子能谱中的电荷转移效应：LDA + DMFT研究
Charge-transfer effect in Fe 2core-level x-ray photoemission spectra of trivalent Fe oxides: LDA + DMFT study.
作者信息
Higashi Keisuke, Yamaguchi Tatsuya, Takahashi Yoshihiro, Hariki Atsushi
机构信息
Department of Physics and Electronics, Graduate School of Engineering, Osaka Metropolitan University, 1-1 Gakuen-cho, Nakaku, Sakai, Osaka 599-8531, Japan.
出版信息
J Phys Condens Matter. 2022 Jul 18;34(37). doi: 10.1088/1361-648X/ac7f18.
Motivated by recent hard x-ray photoemission spectroscopy (XPS) experiment for trivalent Fe oxides SrFeMoO(ferrimagnetic correlated metal) and LaFeO(antiferromagnetic Mott insulator) (Phuyal2021C11249-56), we present a theoretical analysis of the Fe 2core-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.
受近期对三价铁氧化物SrFeMoO（亚铁磁相关金属）和LaFeO（反铁磁莫特绝缘体）进行的硬X射线光电子能谱（XPS）实验（Phuyal2021C11249 - 56）的启发，我们使用基于局域密度近似与动态平均场理论相结合的计算方法，对Fe 2芯能级光谱进行了理论分析。我们发现，XPS末态中的非局域屏蔽（NLS）效应对于解释这两种铁氧化物的实验XPS结果至关重要。强调了芯能级光谱中的NLS特征与长程磁有序之间的密切关系。
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