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Title: Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes

In this paper, 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 antiferromagnetic with an atomic magnetic moment of 1.6μB/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 33meV, 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 38.6μVK-1, slightly lower than the theoretical result. Finally, the theoretical conductivity is analyzed as a function of temperature and concentration of charge carriers.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [1] ;  [4] ;  [5] ;  [6]
  1. Univ. of Liege, (Belgium). Dept. of Physics. Theoretical Physics of Materials
  2. Univ. of Oregon, Eugene, OR (United States). Dept. of Chemistry. Materials Science Inst.
  3. German Aerospace Center, Koln (Germany). Inst. of Materials Research
  4. Forschungszentrum Julich (Germany). Julich Centre for Neutron Science (JCNS). Peter Grunberg Inst. (PGI)
  5. Forschungszentrum Julich (Germany). Julich Centre for Neutron Science (JCNS). Peter Grunberg Inst. (PGI); Univ. of Liege, (Belgium). Faculty of Sciences; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  6. Univ. of Liege, (Belgium). Dept. of Physics. Physics of Materials and Nanostructures; European Theoretical Spectroscopy Facility, Liege (Belgium)
Publication Date:
OSTI Identifier:
1265539
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 92; Journal Issue: 20; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Orgs:
Univ. of Liege, (Belgium)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE