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

Sébastien Lemal, Ngoc Nguyen, Johannes de Boor, Philippe Ghosez, Julien Varignon, Benedikt Klobes, Raphaël P. Hermann, and Matthieu J. Verstraete
Phys. Rev. B 92, 205204 – Published 16 November 2015

Abstract

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 38.6μVK1, slightly lower than the theoretical result. The theoretical conductivity is analyzed as a function of temperature and concentration of charge carriers.

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  • Received 12 June 2015
  • Revised 28 August 2015

DOI:https://doi.org/10.1103/PhysRevB.92.205204

©2015 American Physical Society

Authors & Affiliations

Sébastien Lemal1, Ngoc Nguyen2, Johannes de Boor3, Philippe Ghosez1, Julien Varignon1, Benedikt Klobes4, Raphaël P. Hermann4,5,6, and Matthieu J. Verstraete7,8

  • 1Physique Théorique des Matériaux (PhyTheMa), Département de Physique, Université de Liège (B5), B-4000 Liège, Belgium
  • 2Department of Chemistry and Materials Science Institute, University of Oregon, Eugene, Oregon 97403, USA
  • 3Institute of Materials Research, German Aerospace Center, Linder Höhe, 51147 Köln, Germany
  • 4Jülich Centre for Neutron Science JCNS and Peter Grünberg Institut PGI, JARA-FIT, Forschungszentrum Jülich GmbH, D-52425 Jülich, Germany
  • 5Faculté des Sciences, Université de Liège, B-4000 Liège, Belgium
  • 6Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  • 7Physique des matériaux et nanostructures (NanoMat), Département de Physique, Université de Liège (B5), B-4000 Liège, Belgium
  • 8European Theoretical Spectroscopy Facility http://www.etsf.eu

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Issue

Vol. 92, Iss. 20 — 15 November 2015

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