2024/11/28 by Diego Lauer, Lauer, Diego, J. W. González +5 · 1 citation
Chemistry · Materials Science · #2D Materials and Applications #FOS: Physical sciences #Inorganic Chemistry and Materials #Machine Learning in Materials Science #Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
paper · pdf · doi:10.48550/arxiv.2411.19357
openalex publication_date 2024/11/28 · openalex created_date 2024/12/05 · openalex updated_date 2026/07/30
The magnetic properties of CrI3 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(Cr3d) and U(I5p) are 3.5 eV and 2.0 eV, respectively. This approach is further applied to improve calculations of electronic and magnetic properties in CrI3 monolayers and, more importantly, in bilayers combined with van der Waals functionals. These refinements hold promise for further studies of complex CrI3 nanostructures, and may also be of interest for other trihalide few-layer systems.