Ab-initio calculations combined with Monte Carlo simulation of the physical properties of Fe3S4 compound

The main objective of this paper is to evaluate the physical properties of Fe₃S₄ material. To do so, Ab-initio calculations and Monte Carlo Simulations (MCS) by means of the mixed spin model have been used. Fe₃S₄ compound is formed by two magnetic sub-lattices, one occupied the A tetrahedral with spin 5/2 and the other occupied by B octahedral with both spin 2 and 5/2. The density of states (DOS) has been investigated and confirmed that the compoundis a half metal. Further, the magnetization, susceptibility and specific heat curves have been determined for different sizes of the systemand fromwhich the values of critical exponentsand the critical temperature (T_c) have been calculated. Besides, the temperature-dependent magnetization for different values of crystal field has been analyzed to provide an insight into the relation compensation phenomena and crystal field effect.