Amraoui, S. and Feraoun, A. and Kerouad, M. (2019) Electronic and magnetic properties of the double perovskite Sr 2 CrWO 6 : Ab-initio and Monte Carlo studies. Journal of Physics and Chemistry of Solids, 131. pp. 189-195.

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The electronic and the magnetic properties of the double perovskite Sr 2 CrWO 6 are studied by using ab-initio density functional theory (DFT) calculations with Generalized Gradient Approximation (GGA) and Monte Carlo simulation within the framework the Ising model. This compound is formed by two magnetic cubic sublattices, one occupied by Chromium Cr 3+ with spin (S=3/2) and the other occupied by Tungsten W 5+ with spin (σ=1/2). The density of states (DOS) and the band structure of the compound are investigated. The results show the half metallic behavior of Sr 2 CrWO 6 with a total magnetic moment equal to 2μ B . The degeneracy removed from the orbital d of the Chromium by the octahedral crystal field was discussed. The exchange couplings Cr−Cr and W−W are ferromagnetic, while the super exchange coupling Cr−O−W is antiferromagnetic. Concerning the Monte carlo study, it is seen that the system presents interesting phenomena. In particular, the compensation behavior, the first order transition and multiple hysteresis loops have been obtained. © 2019 Elsevier Ltd

Item Type: Article
Uncontrolled Keywords: Calculations; Chromium; Chromium compounds; Density functional theory; Exchange coupling; Hysteresis; Hysteresis loops; Intelligent systems; Ising model; Magnetic materials; Magnetic moments; Monte Carlo methods; Perovskite; Strontium compounds, Ab-initio density functional theory calculations (DFT); Double perovskites; Electronic and magnetic properties; First order transitions; Generalized gradient approximations; Half-metallic behavior; Octahedral crystal fields; Super-exchange coupling, Tungsten compounds
Subjects: Chemistry
Divisions: SCIENTIFIC PRODUCTION > Chemistry
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:45

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