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arXiv · 2411.19357

Optimizing Hubbard U parameters for Enhanced Description of Electronic and Magnetic Properties in CrI$_3$ Monolayers and Bilayers

Diego Lauer·Jhon W. González·Eric Suárez Morell·Andrés Ayuela
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Abstract

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.

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Diego Lauer, Jhon W. González, Eric Suárez Morell, Andrés Ayuela. 2024-11-28. Optimizing Hubbard U parameters for Enhanced Description of Electronic and Magnetic Properties in CrI$_3$ Monolayers and Bilayers. https://doi.org/10.1038/s41598-025-01814-5

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