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The electronic, magnetic and electrical properties of Mn2FeReO6: Ab-initio calculations and Monte-Carlo simulation
Univ Moulay Ismail, LP2MS, Unite Associee, Fac Sci,Phys Dept,CNRST URAC 08, BP 11201, Meknes, Morocco.
Univ Moulay Ismail, LP2MS, Unite Associee, Fac Sci,Phys Dept,CNRST URAC 08, BP 11201, Meknes, Morocco.
Univ Nacl Autonoma Mexico, Inst Invest Mat, 04510, Ciudad De Mexico 04510, Mexico.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Univ Moulay Ismail, LP2MS, Unite Associee, Fac Sci,Phys Dept,CNRST URAC 08, BP 11201, Meknes, Morocco.
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2020 (English)In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 495, article id UNSP 165833Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
ELSEVIER , 2020. Vol. 495, article id UNSP 165833
Keywords [en]
Double perovskite, Density Functional Theory, Semi-metallic, Monte Carlo simulation, Transition temperature
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-397039DOI: 10.1016/j.jmmm.2019.165833ISI: 000492698500003OAI: oai:DiVA.org:uu-397039DiVA, id: diva2:1371713
Funder
Swedish Research Council, dnr-348-2011-7264Available from: 2019-11-20 Created: 2019-11-20 Last updated: 2019-11-20Bibliographically approved

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