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Intrinsic ferromagnetism in CoBr2 nanolayers: a DFT + U and Monte Carlo study

The intrinsic ferromagnetism of CoBr2 bulk was investigated using DFT (density functional theory) combined with the full potential linear augmented plane wave method and Monte Carlo simulations. The ground state of CoBr2 exhibits ferromagnetic behavior and a semiconductor character. We used the generalized gradient approximation (GGA) and GGA + U (Hubbard correction) approximations to determinate the magnetic moment. The magnetic moment reached the experimental value and was in good agreement with the other theoretical values. The value obtained was used as an input to a Monte Carlo study to calculate the thermal magnetization and magnetic hysteresis cycles. Ferromagnetic behavior was observed and was found to be due to an positive exchange interaction. These results lead us to believe that this material could be a promising spintronic material.