Structural, Electronic, Magnetic Properties, and Magnetocaloric Effect of Antiperovskite Nitrides ZnNCo ₃ and InNCo ₃ Explored Through Density Functional Theory Study and Monte Carlo Simulation

Abstract

In the present study, the structural, electronic, magnetic, and magnetocaloric properties of nitride antiperovskites ZnNCo 3 and InNCo 3 are investigated by combining first‐principles calculations based on density functional theory and Monte Carlo simulations. The electronic density of states, supported by band structure analysis, reveals that the studied compounds exhibit a metallic behavior. Magnetic analysis demonstrates that the total magnetic moments are 3.13 and 2.88 μ B for InNCo 3 and ZnNCo 3 , respectively, confirming the ferromagnetic ground state of the studied compounds. From total energy calculations of different magnetic spin configurations, the exchange coupling constants J 1 and J 2 , associated with the nearest and second‐nearest neighbor cobalt atoms, respectively, as well as the magnetic anisotropy constant D , are determined. These parameters are used within the framework of the Ising model and explored through Monte Carlo simulations to study the temperature dependence of magnetization ( M ), magnetic susceptibility ( χ ), magnetic entropy change (Δ S m ), and relative cooling power (RCP) under different values of the applied magnetic field ( H ). The Δ S m reaches its maxima at the Curie temperatures for different values of H . The results suggest that the antiperovskite nitrides ZnNCo 3 and InNCo 3 are promising candidates for magnetic refrigeration applications.