Magnetic anisotropy and intermediate valence in CeCo$_5$ ferromagnet
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arXiv
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| Autores principales: | , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866918455905615872 |
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| author | Shick, Alexander B. Tereshina-Chitrova, Evgenia A. |
| author_facet | Shick, Alexander B. Tereshina-Chitrova, Evgenia A. |
| contents | The intermediate valence of Ce in CeCo$_5$ challenges standard density functional theory (DFT) and static DFT+$U$ approaches, which fail to capture its magnetic properties. By combining DFT+$U$ with exact diagonalization of the Anderson impurity model for the Ce 4$f$ shell, we find a substantial reduction of Ce spin and orbital moments, consistent with DFT+DMFT, arising from Ce$^{4+}$ - Ce$^{3+}$ valence fluctuations. The total magnetic moment of 6.70 $μ_B$ agrees with experiment, and the calculated $4f$ density of states reproduces photoemission and Bremsstrahlung isochromat spectra. The uniaxial magnetic anisotropy energy reaches 4.8 meV/f.u. when Coulomb correlations on both Ce 4$f$ and Co 3$d$ shells are included, in very good agreement with experimental data. These results highlight the importance of dynamical correlations and provide guidance for exploring high-performance, low-rare-earth-content permanent magnets. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_07063 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Magnetic anisotropy and intermediate valence in CeCo$_5$ ferromagnet Shick, Alexander B. Tereshina-Chitrova, Evgenia A. Strongly Correlated Electrons Materials Science The intermediate valence of Ce in CeCo$_5$ challenges standard density functional theory (DFT) and static DFT+$U$ approaches, which fail to capture its magnetic properties. By combining DFT+$U$ with exact diagonalization of the Anderson impurity model for the Ce 4$f$ shell, we find a substantial reduction of Ce spin and orbital moments, consistent with DFT+DMFT, arising from Ce$^{4+}$ - Ce$^{3+}$ valence fluctuations. The total magnetic moment of 6.70 $μ_B$ agrees with experiment, and the calculated $4f$ density of states reproduces photoemission and Bremsstrahlung isochromat spectra. The uniaxial magnetic anisotropy energy reaches 4.8 meV/f.u. when Coulomb correlations on both Ce 4$f$ and Co 3$d$ shells are included, in very good agreement with experimental data. These results highlight the importance of dynamical correlations and provide guidance for exploring high-performance, low-rare-earth-content permanent magnets. |
| title | Magnetic anisotropy and intermediate valence in CeCo$_5$ ferromagnet |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2511.07063 |