elib
DLR-Header
DLR-Logo -> http://www.dlr.de
DLR Portal Home | Imprint | Privacy Policy | Contact | Deutsch
Fontsize: [-] Text [+]

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

Lemal, Sébastien and Nguyen, Ngoc and de Boor, Johannes and Ghosez, Philippe and Varignon, Julien and Klobes, Benedikt and Hermann, Raphael P. and Verstraete, Matthieu J. (2015) Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes. Physical Review B, 92, p. 205204. American Physical Society. DOI: 10.1103/PhysRevB.92.205204 ISSN 1098-0121

Full text not available from this repository.

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 1.6 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−1, slightly lower than the theoretical result. The theoretical conductivity is analyzed as a function of temperature and concentration of charge carriers.

Item URL in elib:https://elib.dlr.de/100141/
Document Type:Article
Title:Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Lemal, SébastienPhysique Théorique des Matériaux (PhyTheMa), Département de Physique, Université de Liège (B5), B-4000 Liège, BelgiumUNSPECIFIED
Nguyen, NgocDepartment of Chemistry and Materials Science Institute, University of Oregon, Eugene, Oregon 97403, USAUNSPECIFIED
de Boor, JohannesGerman Aerospace Center, Institute of Materials Research, Köln, GermanyUNSPECIFIED
Ghosez, PhilippePhysique Théorique des Matériaux (PhyTheMa), Département de Physique, Université de Liège (B5), B-4000 Liège, BelgiumUNSPECIFIED
Varignon, JulienPhysique Théorique des Matériaux (PhyTheMa), Département de Physique, Université de Liège (B5), B-4000 Liège, BelgiumUNSPECIFIED
Klobes, BenediktJuelich Centre for Neutron Science und P. Gruenberg Inst. PGI, JARA-FIT, FZ Juelich, 52425UNSPECIFIED
Hermann, Raphael P.Peter Grünberg Institut and Jülich Centre for Neutron Science, JARA-FIT, Forschungszentrum Jülich GmbH, D-52425 Jülich, Germany and Faculte des Sciences, Universite de Liege, B-4000, Liege, BelgiumUNSPECIFIED
Verstraete, Matthieu J.Physique des matériaux et nanostructures (NanoMat), Département de Physique, Université de Liège (B5), B-4000 Liège, Belgium and European Theoretical Spectroscopy FacilityUNSPECIFIED
Date:16 November 2015
Journal or Publication Title:Physical Review B
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In SCOPUS:Yes
In ISI Web of Science:No
Volume:92
DOI :10.1103/PhysRevB.92.205204
Page Range:p. 205204
Publisher:American Physical Society
ISSN:1098-0121
Status:Published
Keywords:thermoelectric materials, unfilled skutterudites, first principle calculations
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Transport
HGF - Program Themes:Terrestrial Vehicles (old)
DLR - Research area:Transport
DLR - Program:V BF - Bodengebundene Fahrzeuge
DLR - Research theme (Project):V - Fahrzeugenergiesystem III (old)
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Research > Thermoelectric Materials and Systems
Deposited By: Zabrocki, Dr. Knud
Deposited On:30 Nov 2015 09:02
Last Modified:06 Sep 2019 15:29

Repository Staff Only: item control page

Browse
Search
Help & Contact
Information
electronic library is running on EPrints 3.3.12
Copyright © 2008-2017 German Aerospace Center (DLR). All rights reserved.