Optimizing Hubbard U parameters for Enhanced Description of Electronic and Magnetic Properties in CrI$_3$ Monolayers and Bilayers
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866915671780098048 |
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| author | Lauer, Diego González, Jhon W. Morell, Eric Suárez Ayuela, Andrés |
| author_facet | Lauer, Diego González, Jhon W. Morell, Eric Suárez Ayuela, Andrés |
| contents | The magnetic properties of CrI$_3$ monolayers, which were recently measured, have been investigated considering electronic repulsion and localization effects in Cr 3d orbitals. In this study, we propose a DFT approach using Hubbard U corrections to improve accuracy. We compare the valence density-of-states using the HSE06 hybrid functional and the DFT+U approach, which includes U parameters for both Cr 3d and I 5p orbitals. The results of our study indicate that the optimal values for U(Cr$_{3d}$) and U(I$_{5p}$) are 3.5 eV and 2.0 eV, respectively. This approach is further applied to improve calculations of electronic and magnetic properties in CrI$_3$ monolayers and, more importantly, in bilayers combined with van der Waals functionals. These refinements hold promise for further studies of complex CrI$_3$ nanostructures, and may also be of interest for other trihalide few-layer systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_19357 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Optimizing Hubbard U parameters for Enhanced Description of Electronic and Magnetic Properties in CrI$_3$ Monolayers and Bilayers Lauer, Diego González, Jhon W. Morell, Eric Suárez Ayuela, Andrés Mesoscale and Nanoscale Physics The magnetic properties of CrI$_3$ monolayers, which were recently measured, have been investigated considering electronic repulsion and localization effects in Cr 3d orbitals. In this study, we propose a DFT approach using Hubbard U corrections to improve accuracy. We compare the valence density-of-states using the HSE06 hybrid functional and the DFT+U approach, which includes U parameters for both Cr 3d and I 5p orbitals. The results of our study indicate that the optimal values for U(Cr$_{3d}$) and U(I$_{5p}$) are 3.5 eV and 2.0 eV, respectively. This approach is further applied to improve calculations of electronic and magnetic properties in CrI$_3$ monolayers and, more importantly, in bilayers combined with van der Waals functionals. These refinements hold promise for further studies of complex CrI$_3$ nanostructures, and may also be of interest for other trihalide few-layer systems. |
| title | Optimizing Hubbard U parameters for Enhanced Description of Electronic and Magnetic Properties in CrI$_3$ Monolayers and Bilayers |
| topic | Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2411.19357 |