Electronic and Magnetic Properties of Fe2CoGa Full-Heusler: Density Functional Theory Study and Monte Carlo Simulation

The theoretical study of the full-Heusler compound Fe2CoGa is performed by combining both the density functional theory (DFT) and Monte Carlo simulations (MCs) based on the heat bath algorithm. We have studied the electronic and magnetic properties such as the elec- tronic density of states, the band structure, and the magnetic properties of Fe2CoGa compound with the Generalized Gradient Approximation (GGA) and GGA plus the Hubbard correction (GGA + U). It is found that Fe2CoGa is a metallic ferromagnetic material. By using the total energy of Fe2CoGa, the exchange coupling interactions JFe − Fe, JCo − Coand JFe − Coare calculated to perform the MCs. Therefore the magne- tization and magnetic susceptibility as a function of the temperature are investigated. According to the pic of the magnetic susceptibility, the studied material exhibits a high Curie temperature. Consequently, the Fe2CoGa material is suitable for spintronic applications.