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

Kibbou, M.; Benhouria, Y.; Boujnah, M.; Essaoudi, I; Ainane, Abdelmajid; Ahuja, R.

doi:10.1016/j.jmmm.2019.165833

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

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Ainane, Abdelmajid
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Kibbou, M., Benhouria, Y., Boujnah, M., Essaoudi, I., Ainane, A., & Ahuja, R. (2020). The electronic, magnetic and electrical properties of Mn₂FeReO₆: Ab-initio calculations and Monte-Carlo simulation. Journal of Magnetism and Magnetic Materials, 495: 165833. doi:10.1016/j.jmmm.2019.165833.

Cite as: https://hdl.handle.net/21.11116/0000-0005-82DC-0

Abstract

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.