Ab-initio and Monte Carlo studies of magnetic and magnetocaloric properties of antiperovskite Mn[formula omitted]AlN

Abstract

In this study, we systematically investigate the electronic, magnetic, and magnetocaloric properties of Mn3AlN antiperovskite. This system is examined through first-principles computations using density functional theory (DFT) and Monte Carlo (MC) simulations. Based on the density of state and band structure, it is found that Mn3AlN behaves as a ferromagnetic metallic material. Additionally, we calculate the magnetic anisotropy and exchange interactions, which are parameters of the Hamiltonian, and incorporate them into the MC simulation. Concerning the magnetic properties, the critical temperature of the antiperovskite (Tc= 811 K) is almost similar to the experimental value (Tc= 818 K). Furthermore, we also investigate the magnetocaloric properties and find that the relative cooling power (RCP) values and maximum entropy change for a magnetic field strength of 5 T are 93.96 J/kg and 12.55 J/kg K, respectively. These results suggest that Mn3AlN is a promising candidate for magnetic refrigeration applications.