A DFT and Monte Carlo studies of physical properties of the Fe2N compound.

In this paper, we studied the magnetism of Fe₂N, using the ab initio and Monte Carlo studies. The magnetic moment and the exchange couplings are deduced by ab initio calculations. The obtained density of states is not symmetrical with respect to the axis of energy proving the ferromagnetic character of this compound. Any gap energy, at the Fermi level, is found confirming the metallic character of this compound. The Hamiltonian of this system consists of several physical parameters. Both the magnetic entropy and the maximum magnetic entropy are obtained. The relative cooling power and the magnetic hysteresis cycle are illustrated. The transition temperature T_C value has been deduced and found to be about 252.01 K. This value is in good agreement with the experimental results presented. Also, we found that the magnetizations decrease rapidly to zero with increasing temperature. This is due to the ferromagnetic-paramagnetic phase transition caused by thermal energy. [ABSTRACT FROM AUTHOR]