Amraoui, S. and Feraoun, A. and Kerouad, M. (2020) Ab-initio and Monte Carlo studies of the multiferroic double perovskite Ba2FeMnO6. Physica A: Statistical Mechanics and its Applications.

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Abstract

The double perovskite Ba2FeMnO6 is studied by using density functional theory calculations and Monte Carlo simulation within the framework of the Ising model. Based on the minimum energy, the structure was optimized and the stable configuration of spins in Ba2FeMnO6 double perovskite was determined. The magnetic moments, the band structure and the electronic density of states (DOS) were analyzed in details. The oxide Ba2FeMnO6 exhibits a half-metallic behavior with a band gap close to the value 0.3 (eV). The stable spin configuration is considered for the Monte Carlo simulation. A first order transition and a compensation behavior have been found. © 2020 Elsevier B.V.

Item Type:	Article
Uncontrolled Keywords:	Barium compounds; Calculations; Density functional theory; Electronic density of states; Energy gap; Intelligent systems; Iron compounds; Ising model; Magnetic moments; Manganese compounds; Perovskite; Quantum chemistry, Double perovskites; Electronic density; First order transitions; Half-metallic behavior; Minimum energy; Multiferroics; Spin configurations; Stable Configuration, Monte Carlo methods
Subjects:	Mathematics
Divisions:	SCIENTIFIC PRODUCTION > Mathematics
Depositing User:	Administrateur Eprints Administrateur Eprints
Last Modified:	31 Jan 2020 15:48
URI:	http://eprints.umi.ac.ma/id/eprint/3834

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