Using density functional theory combined with a Hubbard model (DFT+{ U}), the electronic band structure of 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 \cri enclosed between graphene contacts. Moreover, by interpolating between different double-counting correction schemes, namely thearound 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 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.

中文翻译：

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多层CrI3中的电子相关性，磁结构和磁输运

使用密度泛函理论与Hubbard模型（DFT + {U}）相结合，可以计算出多层的电子带结构，无论是独立式的还是封闭在石墨烯触点之间。我们展示了DFT + {U}方法，以及around mean field' correction scheme, is able to describe the vertical magnetotransport in line with the experimental measurements of magnetoresistance in multi-layered \cri enclosed between graphene contacts. Moreover, by interpolating between different double-counting correction schemes, namely the周围平均场的校正和完全局限性，显示了它们对于一致地描述能带结构和基态总能量的重要性。我们对磁性交换相互作用的描述与双层中实验观察到的反铁磁性基态以及在较小外部磁场中向铁磁性排列的过渡相兼容。因此，使用具有“周围平均场”校正的自旋极化DFT + {U}，可获得一致的整体图像。