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 Fe 3 S 4 material. To do so, Ab-initio calculations and Monte Carlo Simulations (MCS) by means of the mixed spin model have been used. Fe 3 S 4 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. [ABSTRACT FROM AUTHOR]