Electronic structure of YbFe$_4$Al$_8$ antiferromagnet: A combined X-ray photoelectron spectroscopy and first-principles study
Fuente:
arXiv
Guardado en:
| Autores principales: | , , , , , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2021
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866910826009460736 |
|---|---|
| author | Marciniak, Wojciech Chełkowska, Grażyna Bajorek, Anna Kowalczyk, Andrzej Szajek, Andrzej Werwiński, Mirosław |
| author_facet | Marciniak, Wojciech Chełkowska, Grażyna Bajorek, Anna Kowalczyk, Andrzej Szajek, Andrzej Werwiński, Mirosław |
| contents | Depending on their chemical composition, Yb compounds often exhibit different valence states. Here we investigate the valence state of YbFe$_4$Al$_8$ using X-ray photoelectron spectroscopy (XPS) and first-principles calculaions. The XPS valence band of YbFe$_4$Al$_8$ consists of two contributions coming from divalent (Yb$^{2+}$) and trivalent (Yb$^{3+}$) configurations. The determined value of the valence at room temperature is 2.81. Divalent and trivalent contributions are also observed for core-level Yb 4$d$ XPS spectra. We study several collinear antiferromagnetic models of YbFe$_4$Al$_8$ from the first-principles and for comparison we also consider LuFe$_4$Al$_8$ with a fully filled 4$f$ shell. We predict that only Fe sublattices of YbFe$_4$Al$_8$ carry significant magnetic moments and that the most stable magnetic configuration is AFM-C with antiparallel columns of magnetic moments. We also present a Mullliken electronic population analysis describing charge transfer both within and between atoms. In addition, we also study the effect of intra-atomic Coulomb U repulsion term applied for 4$f$ orbitals on Yb valence and Fe magnetic moments. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2105_05064 |
| institution | arXiv |
| publishDate | 2021 |
| record_format | arxiv |
| spellingShingle | Electronic structure of YbFe$_4$Al$_8$ antiferromagnet: A combined X-ray photoelectron spectroscopy and first-principles study Marciniak, Wojciech Chełkowska, Grażyna Bajorek, Anna Kowalczyk, Andrzej Szajek, Andrzej Werwiński, Mirosław Materials Science Depending on their chemical composition, Yb compounds often exhibit different valence states. Here we investigate the valence state of YbFe$_4$Al$_8$ using X-ray photoelectron spectroscopy (XPS) and first-principles calculaions. The XPS valence band of YbFe$_4$Al$_8$ consists of two contributions coming from divalent (Yb$^{2+}$) and trivalent (Yb$^{3+}$) configurations. The determined value of the valence at room temperature is 2.81. Divalent and trivalent contributions are also observed for core-level Yb 4$d$ XPS spectra. We study several collinear antiferromagnetic models of YbFe$_4$Al$_8$ from the first-principles and for comparison we also consider LuFe$_4$Al$_8$ with a fully filled 4$f$ shell. We predict that only Fe sublattices of YbFe$_4$Al$_8$ carry significant magnetic moments and that the most stable magnetic configuration is AFM-C with antiparallel columns of magnetic moments. We also present a Mullliken electronic population analysis describing charge transfer both within and between atoms. In addition, we also study the effect of intra-atomic Coulomb U repulsion term applied for 4$f$ orbitals on Yb valence and Fe magnetic moments. |
| title | Electronic structure of YbFe$_4$Al$_8$ antiferromagnet: A combined X-ray photoelectron spectroscopy and first-principles study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2105.05064 |