Electronic and thermodynamic properties of B2-FeSi from first principles

The electronic and thermodynamic properties of B2-FeSi have been investigated using the first-principles method based on the plane-wave basis set. The calculated equilibrium lattice constant is in good agreement with available experimental and theoretical data. Our results have shown that B2-FeSi was a narrow gap semiconductor of above 0.055 eV and exhibited metallic characteristics. The density of states (DOS) can also describe orbital mixing. Using the quasi-harmonic Debye model, the thermodynamic properties of B2-FeSi have been analyzed. Variations of the Debye temperature Θ_D, thermal expansion α, heat capacity C_v, entropy S and the Grüneisen parameter γ on temperature T and pressure P were obtained successfully in the ranges of 0-2400 K and 0-140 GPa.