Significant improvement of the Seebeck coefficient of Fe2VAl with antisite defects

Júlio César A. do Nascimento, Adam Kerrigan, Philip J. Hasnip, Vlado K. Lazarov*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


In this work we present first principles study of the effect of stoichiometric pairs of antisite defects, V occupying Al site (VAl) and Al occupying V site (AlV), on the electronic structure and Seebeck coefficient of the Fe2VAlHeusler alloy. We show that introduction of these defects opens the bandgap of Fe2VAl, changing it from semi-metal to semiconductor, which results in an increase of the Seebeck coefficient for a range of doping concentrations and temperatures. We calculated Seebeck coefficients at different doping concentrations and temperatures shows good agreement with experimental data.

Original languageEnglish
Article number103510
JournalMaterials Today Communications
Early online date28 Apr 2022
Publication statusE-pub ahead of print - 28 Apr 2022

Bibliographical note

Funding Information:
This project was undertaken on the Viking Cluster, which is a high performance compute facility provided by the University of York. We are grateful for computational support from the University of York High Performance Computing service, Viking and the Research Computing team?.

Publisher Copyright:
© 2022 The Authors


  • Heusler material
  • Point defects
  • Seebeck coefficient
  • Thermoelectrics

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