The electronic, magnetic and electrical properties of Mn2FeReO6: Ab-initio calculations and Monte-Carlo simulation

In this paper, a theoretical study of the electronic, magnetic and electrical properties of double perovskite Mn2FeReO6 with a high Curie temperature so far in magnetic oxides was conducted, using several methods such as Ab-initio and Statistical Physics like Monte-Carlo Simulations (MCS). However, the first principles calculations showed a half-metallic behavior from the density of states and band structures calculation, using PBE + U (apply on the elements Mn, Fe, and Re respectively). The critical temperature obtained by MCS has a great similarity with the experimental results.