LAUSR

Abstract Anti-perovskite nitride material F e 3 A l N is studied by using the density functional theory with generalized gradient approximation (GGA+U) approaches and the Monte Carlo simulation in the framework of the Ising model. The parameter of the unit cell has been optimized, the electronic band structure, the electronic density of states and the magnetic moments of the compound are discussed. Based on the energy calculations, the exchange interactions and the magnetic anisotropy are calculated in order to perform the Monte Carlo simulation. Therefore the obtained Curie temperature T c =780 (K) of the compound is in agreement with the experimental one T c =770 (K). The magnetic and magnetocaloric properties are also investigated, the maximum entropy change and the RCP values are 3.355 J/Kg.K and 638 J/Kg for h=5T, respectively. Based on the hysteresis loops, the energy product BH was calculated. The obtained B H m a x is equal to 1.26 (MGOe) above the ambient temperature. These results show that the F e 3 A l N compound can be a good candidate for both information storage applications and magnetic refrigeration.