English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

Knowing the electronic structure of a material is essential in energyapplications to rationalize its performance and propose alternatives. Materialsfor thermoelectric applications are generally small-gap semiconductors andshould have a high figure of merit ZT. Even if the Fe2VAl Heusler compound hasa decent ZT, its conductive nature (semi-metal or semiconductor) is not yetclarified especially at low temperature. In this paper, we focus our DFTcalculations on the effect of temperature on the bandgap of Fe2VAl. In contrastto what is usually observed, we show that both the temperature increase and theformation of thermally-activated Al/V inversion defects (observedexperimentally), open the bandgap. Such an unusual behavior is the key forreconciling all bandgap measurements performed on the Fe2VAl compound using astandard GGA functional and could be an efficient way for improving thethermoelectric properties of this family of materials.

Unexpected band gap increase in the Fe2VAl Heusler compound