Abstract
The 1 T-FeCl2, as a typical and important 2D magnetic system, has attracted much attention. However, there are some debates on its ground-state and magnetic properties. We use the first-principles calculations based on the density functional theory to study the electronic structures and magnetic properties of 1 T-FeCl2. The linear response method was used to determinate the Hubbard U value as 5.467 eV. The electrons population controlling method was adopted to evident the system was fully filled in spin-up channel and dz2 single occupied in spin-down channel insulator. Further analysis of the total energy with the second-order perturbation theory confirmed the xy-plane is the magnetization easy plane, and the z axis is the magnetization hard axis. The weak ferromagnetic order was confirmed by energy-mapping and Monte Carlo simulations. Our results clarified the unique properties of 1 T-FeCl2 and deepen the understanding of the 2D magnetism.
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