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Abstract 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… Click to show full abstract
Abstract 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 Tc = 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.
Journal Title: Current Applied Physics
Year Published: 2021
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