Density functional theory and Monte Carlo study of electronic, magnetic and magnetocaloric properties of Fe3CoN and FeCo3N antiperovskites

Monte-Carlo simulation combined with the density functional theory were used to investigate the electronic, magnetic and magnetocaloric properties of Fe3CoN and FeCo3N compounds. The densities of states and magnetic moment of each atom were calculated by using the the generalized Perdew Burke Ernzerhof gradient approximation. The optimization of structure of both compounds were calculated. The equilibrium lattice constant a0 is calculated. The results reveal that both compound shows metallic character. The ferromagnetic state is stable for the two system. The transition temperature, TC of the two systems is found. The magnetic entropy change, relative cooling power were established. We found that TC(Fe3CoN) is superior to that obtained by FeCo3N. Maximum magnetic entropy changes and relative cooling power of the second system is superior to that of the first system.