Electronic and magnetic properties of the double perovskite Sr2CrWO6: Ab-initio and Monte Carlo studies

摘要

The electronic and the magnetic properties of the double perovskite Sr2CrWO6 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 Cr3+ with spin (S = 3/2) and the other occupied by Tungsten W5+ with spin (sigma = 1/2). The density of states (DOS) and the band structure of the compound are investigated. The results show the half metallic behavior of Sr2CrWO6 with a total magnetic moment equal to 2 mu(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.