Ab-initio and Monte Carlo studies of the multiferroic double perovskite Ba2FeMnO6

S. Amraoui, A. Feraoun and M. Kerouad

Physica A: Statistical Mechanics and its Applications, 2020, vol. 550, issue C

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.

Keywords: Double perovskite; DFT; Monte Carlo study; First order transition (search for similar items in EconPapers)
Date: 2020
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:550:y:2020:i:c:s0378437120300388

DOI: 10.1016/j.physa.2020.124198

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