Evaluating the properties of the intermetallic compound HoN for magnetic refrigerator application: Combined DFT and Monte Carlo simulation.

Evaluating the properties of the magnetocaloric material regenerators is a crucial step in order to exploit them subsequently as the working substances in magnetic cooling devices. So, the main objective of this latter is to evaluate the electronic, magnetic properties as well as the magnetocaloric effect of HoN compound. To do so, a combination of DFT study and Monte Carlo simulations has been performed on HoN compound which undergoes a second-order ferromagnetic-paramagnetic phase transition. For this material, the temperature-dependent total magnetization, heat capacity and magnetic susceptibility have been calculated and are revealed that the curie temperature is acceptable concurrence with the experimental value. Furthermore, it was showed that under an applied magnetic field of 5T, the magnetocaloric effect (MCE) in regard to the maximum value of magnetic entropy change Δ S m a g m a x around its Curie temperature, agree well with the experimental one. Besides, the relative cooling power (RCP) values are found to be 28.5, 162.2 and 227 J. Kg−1 under different magnetic fields of 1,3 and 5T. All findings which are presented in the present work indicate that the large values of RCP and Δ S m a g m a x found in HoN are interesting for low-temperature magnetic refrigeration with excellent performance. • We have studied the magnetocaloric effect of the HoN compound. • We used the ab-initio calculations, the Monte Carlo simulation to study the magnetic properties. • A second-order ferromagnetic-paramagnetic phase transition about 15 K. • The magnetic moment and the exchange coupling interactions are calculated. [ABSTRACT FROM AUTHOR]