Electronic structure of YbFe4Al8 antiferromagnet: A combined X-ray photoelectron spectroscopy and first-principles study
نویسندگان
چکیده
Depending on their chemical composition, Yb compounds often exhibit different valence states. Here we investigate the state of YbFe4Al8 using X-ray photoelectron spectroscopy (XPS) and first-principles calculations. The XPS band consists two contributions coming from divalent (Yb2+) trivalent (Yb3+) configurations. determined value at room temperature is 2.81. Divalent are also observed for core-level 4d spectra. We study several collinear antiferromagnetic models comparison consider LuFe4Al8 with a fully filled 4f shell. predict that only Fe sublattices carry significant magnetic moments most stable configuration AFM-C antiparallel columns moments. present Mulliken electronic population analysis describing charge transfer both within between atoms. In addition, effect intra-atomic Coulomb U repulsion term applied orbitals
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ژورنال
عنوان ژورنال: Journal of Alloys and Compounds
سال: 2022
ISSN: ['0925-8388', '1873-4669']
DOI: https://doi.org/10.1016/j.jallcom.2022.164478