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[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]

Anti-perovskite nitride material F e 3 A l N is studied by using the density functional theory with generalized gradient approximation (GGA+U) approaches and the Monte Carlo simulation in the framework of the Ising model. The parameter of the unit cell has been optimized, the electronic band structure, the electronic density of states and the magnetic moments of the compound are discussed. Based on the energy calculations, the exchange interactions and the magnetic anisotropy are calculated in order to perform the Monte Carlo simulation. Therefore the obtained Curie temperature T c =780 (K) of the compound is in agreement with the experimental one T c =770 (K). The magnetic and magnetocaloric properties are also investigated, the maximum entropy change and the RCP values are 3.355 J/Kg.K and 638 J/Kg for h=5T, respectively. Based on the hysteresis loops, the energy product BH was calculated. The obtained B H m a x is equal to 1.26 (MGOe) above the ambient temperature. These results show that the F e 3 A l N compound can be a good candidate for both information storage applications and magnetic refrigeration. • The magnetocaloric effect, electronic and magnetic properties of AlFe3N have been investigated. • Exchange coupling and magnetic anisotropy have been calculated. • Magnetic energy product of AlFe3N has been discussed. • Based on its relative cooling power, AlFe3N is a good candidate for the magnetic refrigeration. • Based on the magnetic energy product, AlFe3N is a hard magnet material. [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]