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

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.

10 pages, 5 figures

References in corpus (24)

• VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code
• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Van der Waals Density Functional for General Geometries
• Van der Waals density functionals applied to solids
• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• Electrical Control of 2D Magnetism in Bilayer CrI3
• Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
• Robust Intrinsic Ferromagnetism and Half Semiconductivity in Stable Two-Dimensional Single-Layer Chromium Trihalides
• On the origin of magnetic anisotropy in two dimensional CrI${}_3$
• Strain-tunable magnetic anisotropy in monolayer CrCl${}_3$, CrBr${}_3$, and CrI${}_3$
• Predicting Band Gaps with Hybrid Density Functionals
• Stacking tunable interlayer magnetism in bilayer CrI3
• Extended DFT+U+V method with on-site and inter-site electronic interactions
• Strong magnetization and Chern insulators in compressed graphene/CrI${}_3$ van der Waals heterostructures
• Spin direction controlled electronic band structure in two dimensional ferromagnetic CrI3
• Spin-phonon coupling effects in transition-metal perovskites:a DFT+$U$ and hybrid-functional study
• Orbitally-resolved ferromagnetism of monolayer CrI${}_3$
• Magnetism and Magneto-optical Effects in Bulk and Few-layer CrI${}_3$: A Theoretical GGA + U Study
• Strain-induced phase transition in CrI${}_3$ bilayers
• Enhanced Ferromagnetism of CrI3 Bilayer by Self-Intercalation
• Structural and magnetic response of CrI3 monolayer to electric field
• Valence band electronic structure of the van der Waals ferromagnetic insulators: VI${}_3$ and CrI${}_3$
• Cerium Oxides without $U$: The Role of Many-Electron Correlation
• On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS${}_3$ and CrI${}_3$