标题： 优化Hubbard U参数以增强对CrI$_3$单层和双层中电子和磁性性质的描述 显示英文标题

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

摘要： CrI$_3$单层的磁性特性，最近已被测量，考虑到Cr 3d轨道中的电子排斥和局域化效应进行了研究。 在本研究中，我们提出了一种使用Hubbard U校正的DFT方法以提高准确性。 我们比较了使用HSE06杂化泛函和包含Cr 3d和I 5p轨道U参数的DFT+U方法的价态密度。 本研究的结果表明，U(Cr$_{3d}$)和U(I$_{5p}$)的最佳值分别为3.5 eV和2.0 eV。 该方法进一步用于改进CrI$_3$单层以及更重要的是与范德华函数结合的双层的电子和磁性性质的计算。 这些改进为进一步研究复杂的CrI$_3$纳米结构提供了前景，并且可能对其他三卤化物少层系统也具有吸引力。 显示英文摘要

摘要： 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.