Electronic and magnetic properties of the double perovskite Sr2CrWO6: Ab-initio and Monte Carlo studies. (August 2019)

• Record Type: Journal Article
• Authors: Amraoui, S.; Feraoun, A.; Kerouad, M.
• Is Part Of: Journal of physics and chemistry of solids. Volume 131(2019)
• Page Start: 189
• Page End: 195
• Publication Date: 2019-08
• Subjects: Double perovskite -- DFT -- Monte Carlo study -- Compensation behavior -- Hysteresis loops; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2019.03.029
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: The electronic and the magnetic properties of the double perovskite S r 2 C r W O 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 C r 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 S r 2 C r W O 6 with a total magnetic moment equal to 2 μ B . The degeneracy removed from the orbital d of the Chromium by the octahedral crystal field was discussed. The exchange couplings C r − C r and W − W are ferromagnetic, while the super exchange coupling C r − 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. Highlights: The electronic and the magnetic properties of the double perovskite Sr2 CrWO6 are studied by using DFT and MCS. The results show the half metallic behavior of Sr2 CrWO6 with a total magnetic moment equal to 2μB . The compensation behavior, the first order transition and multiple hysteresis loops have been obtained.