ArticleScientific reports2025
Optimizing Hubbard U parameters for enhanced description of electronic and magnetic properties in CrI
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Symmetry driven altermagnetic spin splitting in hexagonal CrTe from first principles.Scientific reports · 2026Article
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Abstract
The magnetic properties of CrI[Formula: see text] 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[Formula: see text]) and U(I[Formula: see text]) are 3.5 eV and 2.0 eV, respectively. This approach is further applied to improve calculations of electronic and magnetic properties in CrI[Formula: see text] monolayers and, more importantly, in bilayers combined with van der Waals functionals. These refinements hold promise for further studies of complex CrI[Formula: see text] nanostructures, and may also be of interest for other trihalide few-layer systems.
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