Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes
Abstract
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:
-
- Univ. of Liege, (Belgium). Dept. of Physics. Theoretical Physics of Materials
- Univ. of Oregon, Eugene, OR (United States). Dept. of Chemistry. Materials Science Inst.
- German Aerospace Center, Koln (Germany). Inst. of Materials Research
- Forschungszentrum Julich (Germany). Julich Centre for Neutron Science (JCNS). Peter Grunberg Inst. (PGI)
- 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
- Univ. of Liege, (Belgium). Dept. of Physics. Physics of Materials and Nanostructures; European Theoretical Spectroscopy Facility, Liege (Belgium)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Org.:
- Univ. of Liege, (Belgium)
- OSTI Identifier:
- 1265539
- Alternate Identifier(s):
- OSTI ID: 1226099
- Grant/Contract Number:
- AC05-00OR22725
- Resource 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)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE
Citation Formats
Lemal, Sébastien, Nguyen, Ngoc, de Boor, Johannes, Ghosez, Philippe, Varignon, Julien, Klobes, Benedikt, Hermann, Raphaël P., and Verstraete, Matthieu J. Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.205204.
Lemal, Sébastien, Nguyen, Ngoc, de Boor, Johannes, Ghosez, Philippe, Varignon, Julien, Klobes, Benedikt, Hermann, Raphaël P., & Verstraete, Matthieu J. Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes. United States. https://doi.org/10.1103/PhysRevB.92.205204
Lemal, Sébastien, Nguyen, Ngoc, de Boor, Johannes, Ghosez, Philippe, Varignon, Julien, Klobes, Benedikt, Hermann, Raphaël P., and Verstraete, Matthieu J. Mon .
"Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes". United States. https://doi.org/10.1103/PhysRevB.92.205204. https://www.osti.gov/servlets/purl/1265539.
@article{osti_1265539,
title = {Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes},
author = {Lemal, Sébastien and Nguyen, Ngoc and de Boor, Johannes and Ghosez, Philippe and Varignon, Julien and Klobes, Benedikt and Hermann, Raphaël P. and Verstraete, Matthieu J.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.92.205204},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 20,
volume = 92,
place = {United States},
year = {Mon Nov 16 00:00:00 EST 2015},
month = {Mon Nov 16 00:00:00 EST 2015}
}
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Works referencing / citing this record:
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