Electronic and thermoelectric properties of Fe2VAl: The role of defects and disorder

Details Electronic and thermoelectric properties of Fe2VAl: The role of defects and disorder Electronic and thermoelectric properties of Fe2VAl: The role of defects and disorder

2011-02-16

arxiv.org/abs/1102.3346v1

Physics

Condensed Matter

Materials Science

4 pages, 6 figures, thermoelectric properties, electronic structure and transport properties, effect of antisite defects and d

Scientific paper

Using first-principles calculations, we show that Fe2VAl is an indirect band gap semiconductor. Our calculations reveal that its, sometimes assigned, semimetallic character is not an intrinsic property but originates from the antisite defects and site disorder, which introduce localized ingap and resonant states changing the electronic properties close to band gap. These states negatively affect the thermopower S and power factor PF=S^2\sigma, decreasing the good thermoelectric performance of intrinsic Fe2VAl.

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