Theoretical Modeling of the Thermoelectric Properties of Fe2Ti1 –xVxSn Heusler Alloys

Abstract

Theoretical calculations of the electron structure and Seebeck coefficient in Fe₂Ti_{1 –x}V_xSn alloys for the cases of a fully ordered L2₁ and partially disordered B2 Heusler crystal structure are presented. It is shown that the band-gap width increases with the substitution of Ti by V. Comparison with the available theoretical and experimental data indicates that taking into account randomness in the atomic distribution makes it possible to acquire values of the Seebeck coefficient closer to the experimental results.