Magnetic anisotropy of $4f$ atoms on a WSe$_2$ monolayer: a DFT+U study
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| Format: | Preprint |
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2024
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| _version_ | 1866916295892533248 |
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| author | Carbone, Johanna P. Bihlmayer, Gustav Blügel, Stefan |
| author_facet | Carbone, Johanna P. Bihlmayer, Gustav Blügel, Stefan |
| contents | Inspired by recent advancements in the field of single-atom magnets, particularly those involving rare-earth (RE) elements, we present a theoretical exploration employing DFT+$U$ calculations to investigate the magnetic properties of selected $4f$ atoms, specifically Eu, Gd and Ho, on a monolayer of the transition-metal dichalcogenide WSe$_2$ in the 1H-phase. This study comparatively examines RE with diverse $4f$ orbital fillings and valence chemistry, aiming to understand how different coverage densities atop WSe$_2$ affect the magnetocrystalline anisotropy. We observe that RE elements lacking $5d$ occupation in the atomic limit exhibit larger magnetic anisotropy energies at high densities, while those with outer $5d$ electrons show larger anisotropies in dilute configurations. Additionally, even half-filled $4f$ shell atoms with small orbital magnetic moments can generate substantial energy barriers for magnetization rotation due to prominent orbital hybridizations with WSe$_2$. Open $4f$ shell atoms further enhance anisotropy barriers through spin-orbit coupling effects. This aspect is crucial for the experimental realization of stable magnetic information units. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2406_14400 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Magnetic anisotropy of $4f$ atoms on a WSe$_2$ monolayer: a DFT+U study Carbone, Johanna P. Bihlmayer, Gustav Blügel, Stefan Mesoscale and Nanoscale Physics Materials Science Inspired by recent advancements in the field of single-atom magnets, particularly those involving rare-earth (RE) elements, we present a theoretical exploration employing DFT+$U$ calculations to investigate the magnetic properties of selected $4f$ atoms, specifically Eu, Gd and Ho, on a monolayer of the transition-metal dichalcogenide WSe$_2$ in the 1H-phase. This study comparatively examines RE with diverse $4f$ orbital fillings and valence chemistry, aiming to understand how different coverage densities atop WSe$_2$ affect the magnetocrystalline anisotropy. We observe that RE elements lacking $5d$ occupation in the atomic limit exhibit larger magnetic anisotropy energies at high densities, while those with outer $5d$ electrons show larger anisotropies in dilute configurations. Additionally, even half-filled $4f$ shell atoms with small orbital magnetic moments can generate substantial energy barriers for magnetization rotation due to prominent orbital hybridizations with WSe$_2$. Open $4f$ shell atoms further enhance anisotropy barriers through spin-orbit coupling effects. This aspect is crucial for the experimental realization of stable magnetic information units. |
| title | Magnetic anisotropy of $4f$ atoms on a WSe$_2$ monolayer: a DFT+U study |
| topic | Mesoscale and Nanoscale Physics Materials Science |
| url | https://arxiv.org/abs/2406.14400 |