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Based on the density functional theory and the Monte Carlo Simulation (MCS), the structural, the electronic and the magnetic properties of Sr 2 TiMoO 6 double perovskite have been studied with (GGA), (GGA + U) and (GGA + U + SOC) approaches. The lattice parameter, the band structure and the electronic densities of states have been analyzed. Furthermore, the results show a half-metallic behavior of the compound with (GGA + U) . By the energy calculation, Sr 2 TiMoO 6 oxide shows an antiferromagnetic ordering. The exchange coupling of Sr 2 TiMoO 6 has been also computed in order to investigate the magnetic properties by using MCS in the framework of the Ising model. Interesting phenomena have been obtained such as the first-order transitions and multiple hysteresis loops. These results make Sr 2 TiMoO 6 a promising candidate for spintronic applications. [ABSTRACT FROM AUTHOR]

Based on the density functional theory and the Monte Carlo Simulation (MCS), the structural, the electronic and the magnetic properties of Sr 2 TiMoO 6 double perovskite have been studied with (GGA), (GGA + U) and (GGA + U + SOC) approaches. The lattice parameter, the band structure and the electronic densities of states have been analyzed. Furthermore, the results show a half-metallic behavior of the compound with (GGA + U) . By the energy calculation, Sr 2 TiMoO 6 oxide shows an antiferromagnetic ordering. The exchange coupling of Sr 2 TiMoO 6 has been also computed in order to investigate the magnetic properties by using MCS in the framework of the Ising model. Interesting phenomena have been obtained such as the first-order transitions and multiple hysteresis loops. These results make Sr 2 TiMoO 6 a promising candidate for spintronic applications. [ABSTRACT FROM AUTHOR]

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]

[Display omitted] • Bi 2 NiCrO 6 is synthesized by the sol–gel method. • Bi 2 NiCrO 6 shows a cubic structure with an Fm3m space group. • Bi 2 NiCrO 6 is a metallic and ferromagnetic material (μ=1.17μB). • Bi 2 NiCrO 6 is a good candidate for spintronic application. In this work, the experimental and theoretical studies of Bi 2 NiCrO 6 double perovskite material have been performed. The synthesis of Bi 2 NiCrO 6 is made by sol–gel method. The X-ray diffraction (XRD) characterisation of the material reveals that the double perovskite adopts a cubic structure (a = 7.75 Å) with Fm3m space group. Based on the Density Functional Theory (DFT) with spin polarized calculations, the electronic and magnetic properties have been investigated. From the total electronic density of states and the electronic band structure analysis, it is found that Bi 2 NiCrO 6 exhibits a metallic behavior. It is also found that the studied compound is ferromagnetic material with a total magnetic moment 1.17 μ B . The results show that Bi 2 NiCrO 6 material is a good candidate for using in devices that requires multifunctional operations including spintronic. [ABSTRACT FROM AUTHOR]

Environmental friendly double perovskite Sr 2 TiMoO 6 has been studied by using the density functional theory with generalized gradient approximation (GGA+U) approaches, and the Monte Carlo simulation in the framework of Ising model. The parameter of the unit cell has been optimized. The value of the crystal field and the exchange coupling have been estimated from the partial electronic density of states and the energy calculations, respectively. The magnetic properties and the magnetocaloric effect of the compound have been also studied. The Relative cooling power has been performed. It is found that Sr 2 TiMoO 6 is an interesting material for the magnetic refrigeration applications. • DFT and Monte Carlo simulation in the framework of Ising model have been performed. • Magnetocaloric effect in double perovskite Sr 2 TiMoO 6 has been studied. • Magnetic entropy change and relative cooling power have been calculated. • Sr 2 TiMoO 6 is an interesting material for the magnetic refrigeration applications. [ABSTRACT FROM AUTHOR]

The double perovskite Ba 2 FeMnO 6 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 Ba 2 FeMnO 6 double perovskite was determined. The magnetic moments, the band structure and the electronic density of states (DOS) were analyzed in details. The oxide Ba 2 FeMnO 6 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. • Electronic and magnetic properties of Ba 2 FeMnO 6 are studied by DFT and MCS. • Stable configuration of spins in Ba 2 FeMnO 6 was determined. • Ba 2 FeMnO 6 exhibits a half metallic behavior and a magnetic moment μ = 4. 406 μ B . • Compensation behavior and first order transition have been found. [ABSTRACT FROM AUTHOR]