Ab-initio and Monte Carlo studies of the multiferroic double perovskite Ba[formula omitted]FeMnO[formula omitted].

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]