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

Yerzhan Ashim, Талгат Муратович Инербаев, Abdirash T. Akilbekov, Hiroyuki Miki, Toshiyuki Takagi, Vladimir V. Khovaylo

2019

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DOI 10.1134/s1063782619070030
Data confidence 70 medium
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Abstract

Abstract Theoretical calculations of the electron structure and Seebeck coefficient in Fe2Ti1 –xVxSn 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.