Article (Scientific journals)
Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes
Lemal, Sébastien; Ngoc, Nguyen; de Boor, Johannes et al.
2015In Physical Review. B, 92, p. 205204
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Keywords :
skutterudite; thermoelectric; ab initio; first principle; DFT; boltztrap
Abstract :
[en] Using a combination of first-principles calculations and experimental transport measurements, we study the electronic and magnetic structure of the unfilled skutterudite FeSb3. We employ the hybrid functional approach for exchange-correlation. The ground state is determined to be anti-ferromagnetic with an atomic magnetic moment of 1.6 μB/Fe. The Néel temperature Tn is estimated at 6 K, in agreement with experiments which found a paramagnetic state down to 10 K. The ground state is semiconducting, with a small electronic gap of 33 meV, also consistent with previous experiments on films. Charge carrier concentrations are estimated from Hall resistance measurements. The Seebeck coefficient is measured and mapped using a scanning probe at room temperature that yields an average value of 38.6 μV/K, slightly lower than the theoretical result. The theoretical conductivity is analyzed as a function of temperature and concentration of charge carriers.
Disciplines :
Physics
Author, co-author :
Lemal, Sébastien ;  Université de Liège > Département de physique > Physique théorique des matériaux
Ngoc, Nguyen;  University of Oregon, Eugene, Oregon 97403, USA > Department of Chemistry and Materials Science Institute
de Boor, Johannes;  German Aerospace Center, Linder Höhe, 51147 Köln, Germany > Institute of Materials Research
Ghosez, Philippe  ;  Université de Liège > Département de physique > Physique théorique des matériaux
Varignon, Julien ;  Université de Liège > Département de physique > Physique théorique des matériaux
Klobes, Benedikt;  Forschungszentrum Jülich GmbH, D-52425 Jülich, Germany > Jülich Centre for Neutron Science JCNS and Peter Grünberg Institut PGI, JARA-FIT
Hermann, Raphaël ;  Université de Liège > Département de chimie (sciences) > Département de chimie (sciences)
Verstraete, Matthieu  ;  Université de Liège > Département de physique > Physique des matériaux et nanostructures
Language :
English
Title :
Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes
Publication date :
16 November 2015
Journal title :
Physical Review. B
ISSN :
2469-9950
eISSN :
2469-9969
Publisher :
American Physical Society
Volume :
92
Pages :
205204
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
Tier-1 supercomputer
CÉCI : Consortium des Équipements de Calcul Intensif
European Projects :
FP7 - 283493 - PRACE-2IP - PRACE - Second Implementation Phase Project; 312763
Funders :
HGF - Helmholtz Association of German Research Centres [DE]
CE - Commission Européenne [BE]
Funding text :
DFG SPP1386 "Nanostructured Thermoelectrics", US Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, ARC grant (TheMoTherm 10/15-03)
Available on ORBi :
since 18 November 2015

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