1. Electronic and magnetic properties of the double perovskite [formula omitted]: Ab-initio and Monte Carlo studies.
- Author
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Amraoui, S., Feraoun, A., and Kerouad, M.
- Subjects
- *
MAGNETIC properties of perovskite , *CHROMIUM compounds , *AB-initio calculations , *HYSTERESIS loop , *MONTE Carlo method , *MAGNETIC moments , *ISING model - 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. • The electronic and the magnetic properties of the double perovskite Sr 2 CrWO 6 are studied by using DFT and MCS. • The results show the half metallic behavior of Sr 2 CrWO 6 with a total magnetic moment equal to 2μ B. • The compensation behavior, the first order transition and multiple hysteresis loops have been obtained. [ABSTRACT FROM AUTHOR]
- Published
- 2019
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