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

  • XVI INTERNATIONAL CONFERENCE  “THERMOELECTRICS AND THEIR APPLICATIONS–2018” (ISCTA 2018), ST. PETERSBURG, OCTOBER 8–12, 2018
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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.

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Funding

This study was supported by the Russian Foundation for Basic Research, project no. 18-52-45018. Investigations were partially performed in the scope of a joint investigatory project with the Tohoku University. The calculations were partially performed using the “Cherry” supercomputer cluster presented by the Laboratory of Material Modeling and Development at the National University of Science and Technology “MISiS” and supported by the Ministry of Education and Science of the Russian Federation, project no. 14.Y26.31.0005. This work was partially supported by the Ministry of Education and Science of the Republic of Kazakhstan, contract no. 132 dated March 12, 2018 “Design of Promising Thermoelectric Materials by Ab Initio Calculation Methods” in the area of focus “Power Engineering and Mechanical Engineering”.

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Authors and Affiliations

  1. National University of Science and Technology “MISiS”, 119049, Moscow, Russia

    Ye. Zh. Ashim & V. V. Khovaylo

  2. Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Sciences, 630090, Novosibirsk, Russia

    T. M. Inerbaev

  3. Gumilyov Eurasian National University, 010000, Astana, Kazakhstan

    T. M. Inerbaev & A. T. Akilbekov

  4. Frontier Research Institute for Interdisciplinary Science, Tohoku University, 980-8578, Sendai, Japan

    H. Miki

  5. Institute for Fluid Sciences, Tohoku University, 980-8577, Sendai, Japan

    T. Takagi

Authors
  1. Ye. Zh. Ashim
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  2. T. M. Inerbaev
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  3. A. T. Akilbekov
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  4. H. Miki
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  5. T. Takagi
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  6. V. V. Khovaylo
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Corresponding author

Correspondence to Ye. Zh. Ashim.

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Translated by N. Korovin

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Ashim, Y.Z., Inerbaev, T.M., Akilbekov, A.T. et al. Theoretical Modeling of the Thermoelectric Properties of Fe2Ti1 –xVxSn Heusler Alloys. Semiconductors 53, 865–868 (2019). https://doi.org/10.1134/S1063782619070030

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  • DOI: https://doi.org/10.1134/S1063782619070030

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