Theoretical study of the magnetic and magnetocaloric properties of the ZnFe3N antiperovskite

The antiperovskite ZnFe₃N is studied by using density functional theory calculations and Monte Carlo simulation. Based on the electronic and magnetic properties, it is found that ZnFe₃N behaves as a ferromagnetic metallic material. The exchange interactions and the magnetic anisotropy, defined as the Hamiltonian parameters of the studied system, are calculated and used in the Monte Carlo study. The second order transition at a Curie temperature T_c = 760K, reviled experimentally in a previous work, has been confirmed. The magnetic entropy change and the relative cooling power, under various applied magnetic fields are analyzed in order to evaluate the magnetocaloric effect of ZnFe₃N. The results suggest that ZnFe₃N is a good candidate for the magnetic refrigeration applications.