DFT analysis of electronic properties in bulk twisted ferromagnetic NiPS₃ across varying twist angles

Nickel phosphorus trisulfide (NiPS₃) is a layered magnetic material whose electronic properties can be tuned through twistronics. Previous density functional theory (DFT) studies of twisted bulk ferromagnetic (FM) NiPS₃ reported a decrease in the magnitude of the total energy with increasing twist angle and identified a small band gap of 0.02 eV above the Fermi energy at a twist angle of 70°. Building on these findings, the present study further investigates the electronic behavior of twisted bulk FM NiPS₃ using self-consistent field DFT calculations.