To simulate periodic structures, we performed DFT simulations using the Vienna ab initio software package (VASP) . We used spin-polarized calculations with the generalized gradient approach based on the Perdew-Burke-Ernzerhof (PBE) exchange-correlation pseudopotential with a plane wave cutoff of 520 eV. Grimme's DFT-D3 method with a zero-damping function was used to add a correction term for the dispersion energy. Partial occupancies for each orbital were set using the tetrahedron method with Blöchl corrections of smearing width 0.05 eV. A Gamma-centered 10×10×1 K-point mesh was used for all simulations.