The Magnetic Properties of MnX2 (X = Br, I): First Principles and Monte Carlo Study

Herein, magnetic properties of the emerging class of transition metal halides MnX2 (X = Br, I) have been studied using first principles calculation. The electronic band structure and spin polarized density of states (DOS) were plotted for both the systems to analyze the contribution of both the spin channels toward band formation in these systems. The magnetic ground state is revealed from exchange interaction computation using Green’s function formulation. The Goodenough–Kanamori–Anderson rule revealed the competing interaction between the direct and super exchange interactions. The magnetic phase transition temperature was obtained from Monte Carlo simulation on the proposed Heisenberg model incorporating the anisotropy as evaluated providing a practicality of these systems for potential spintronics applications.