Structural, Electronic, Magnetic, Elastic, Thermoelectric, and Thermal Properties of Co2FeGa1-xSix Heusler Alloys: First-Principles Calculations

In this study, we have investigated the structural, electronic, magnetic, elastic, thermoelectric, and thermal properties of Co2FeGa1-xSix with 0 <= x <= 1 through the first-pr inciples density functional calculations. We have determined the struc-tural parameters using GGA and GGA + U approaches. In regard to the electronic and magnetic properties, we used GGA, GGA + U, and mBJ-GGA schemes. We have determined the lattice parameter, the bulk modulus, and the total magnetic moment at the equilibrium ground state. Subsequently, we have obtained the results comparable with the experimental data. The electronic band structures and density of states of our compounds with x = 0.00, 0.25, and 0.50 shows a half-metallic character, whereas the systems with the compositions x = 0.75 and 1 exhibit the metallic behavior. Furthermore, the magnetic moment total obtained by two approximations GGA + U and mBJ-GGA is greater than that obtained by GGA. Also, we have analyzed the thermodynamic properties through the quasi-har monic Debye model.