Half-Metallicity and Magnetism in the Full Heusler Alloy Fe2MnSn with L21 and XA Stability Ordering Phases

In this paper, we study and discuss the ab initio method and Monte Carlo simulations of the Fe 2 MnSn full Heusler alloy for the both structures: XA and L2 1 . In fact, we have computed the structural, the electronic, the magnetic and the critical magnetic behavior of this alloy. Firstly, we have performed the ab initio calculations using the GGA approximations. The results of the electronic structures show that the full Heusler Fe 2 MnSn alloy shows a half-metallic character and a 100% spin polarization, only for the XA phase, at the Fermi level. This half-metallic behavior is confirmed by the integral value of the computed total magnetic moment value (6.00 μ B ). For non-null temperature values, we illustrate the magnetization behavior by using the Monte Carlo simulations (MCS) under the Metropolis algorithm. The magnetizations are illustrated and discussed as a function of the temperature and the exchange coupling interactions. To complete this study, we present and discuss the Monte Carlo results and compared them with the existing experimental values in the literature.