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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]

Using the Monte Carlo method, we have studied the effect of the Hamiltonian parameters (the exchange couplings, the crystal and the magnetic fields) on the magnetizations, the phase diagrams and the hysteresis behavior of a hexagonal ferromagnetic or ferrimagnetic Ising core/shell nanoparticle with mixed spin-5/2 and spin-2. Interesting phenomena have been shown. In particular, the system exhibits the first order transition, the compensation temperature and the compensation crystal field. In addition, the nanoparticle presents single, double, triple and quintuple hysteresis loops. • MCS has been used to study the magnetic properties of a mixed spin-(5/2, 2) Ising core/shell nanoparticle. • The system presents a special point at which four first order transition lines are linked. • The compensation behavior and multiple hysteresis loops have been observed. [ABSTRACT FROM AUTHOR]