论文标题
几层CRI3中的电子相关性，磁性结构和磁转移
Electronic correlation, magnetic structure and magnetotransport in few-layer CrI3
论文作者
论文摘要
使用密度函数理论结合使用Hubbard模型（DFT+U），计算了CRI3多层的电子带结构，无论是在石墨烯触点之间的独立式和封闭式）。我们表明，DFT+U方法以及“周围平均场”校正方案，能够根据位于石墨烯触点之间包含的多层CRI3的磁倍率测量结果描述垂直磁转运。此外，通过在不同的双重计数校正方案之间进行插值，即“均值场”校正和完全局部的限制，我们表明了它们始终如一地描述带结构和地面总能量的重要性。我们对磁交换相互作用的描述与双层CRI3中实验观察到的抗磁基态以及在小型外部磁场中向铁电磁布置的过渡。因此，使用自旋偏振DFT+U具有“围绕平均场”校正，可以实现一致的整体情况。
Using density functional theory combined with a Hubbard model (DFT+U ), the electronic band structure of CrI3 multilayers, both free-standing and enclosed between graphene contacts, is calculated. We show that the DFT+U approach, together with the 'around mean field' correction scheme, is able to describe the vertical magnetotransport in line with the experimental measurements of magnetoresistance in multi-layered CrI3 enclosed between graphene contacts. Moreover, by interpolating between different double-counting correction schemes, namely the 'around mean field' correction and the fully localized limit, we show their importance for describing both the band structure and the ground-state total energy consistently. Our description of the magnetic exchange interaction is compatible with the experimentally observed antiferromagnetic ground state in the bilayer CrI3 and the transition to a ferromagnetic arrangement in a small external magnetic field. Thus, using spin-polarized DFT+U with an 'around mean field' correction, a consistent overall picture is achieved.
