Reference : Electronic and thermoelectric properties of Fe2VAl: The role of defects and disorder
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/92964
Electronic and thermoelectric properties of Fe2VAl: The role of defects and disorder
English
Bilc, Daniel mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Ghosez, Philippe mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
2011
Physical Review. B, Condensed Matter and Materials Physics
American Physical Society
83
205204
Yes (verified by ORBi)
International
1098-0121
1550-235X
Woodbury
NY
[en] Using first-principles calculations, we show that Fe2VAl is an indirect band-gap semiconductor. Our
calculations reveal that its semimetallic character (which is sometimes assigned) is not an ntrinsic property but originates from magnetic antisite defects and site disorder, which introduce localized in-gap and resonant states changing the electronic properties close to the band gap. These states negatively affect the thermopower S and the power factor equal to S2σ, decreasing the good thermoelectric performance of intrinsic Fe2VAl.
Researchers ; Professionals ; Students
http://hdl.handle.net/2268/92964
10.1103/PhysRevB.83.205204

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