skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
 [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)
+ Show Author Affiliations

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.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Organization:
Univ. of Liege, (Belgium)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1265539
Alternate ID(s):
OSTI ID: 1226099
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 20; ISSN 1098-0121
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 9 works
Citation information provided by
Web of Science

References (26)

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal October 2011
Lattice dynamics in the FeSb 3 skutterudite journal August 2011
Rational Synthesis of Metastable Skutterudite Compounds Using Multilayer Precursors journal March 1997
Structural and thermoelectric properties of FeSb 3 skutterudite thin films journal February 2015
Electronic structure and lattice dynamics in the FeSb 3 skutterudite from density functional theory journal January 2015
Magnetism in Na-filled Fe-based skutterudites journal June 2015
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Theoretical study of electronic, magnetic, and structural properties of α- Fe 2 O 3 (hematite) journal March 1995
Pseudopotential Hartree-Fock study of seventeen III-V and IV-IV semiconductors journal May 1991
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal August 1980
Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides journal April 2008
More accurate generalized gradient approximation for solids journal June 2006
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Performance of 12 DFT functionals in the study of crystal systems: Al 2 SiO 5 orthosilicates and Al hydroxides as a case study: Performance of 12 DFT Functionals journal May 2010
On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates: Performance of Eleven DFT Functionals journal July 2009
Improper ferroelectricity and multiferroism in 2 H -BaMnO 3 journal April 2013
Ferromagnetism induced by entangled charge and orbital orderings in ferroelectric titanate perovskites journal March 2015
Tunable conductivity threshold at polar oxide interfaces journal January 2012
Electronic and thermoelectric properties of Fe 2 VAl: The role of defects and disorder journal May 2011
Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States journal March 2015
Special points for Brillouin-zone integrations journal June 1976
BoltzTraP. A code for calculating band-structure dependent quantities journal July 2006
Probing thermopower on the microscale journal November 2012
Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale journal October 2003
First-principles study of filled and unfilled antimony skutterudites journal February 2007
Properties of single crystalline semiconducting CoSb 3 journal October 1996

Cited By (3)

Importance of one-parameter hybrid exchange-correlation functionals in band gaps of transition metal and metalloid oxides journal February 2018
Thermoelectric properties of heavy fermion CeRhIn 5 using density functional theory combined with semiclassical Boltzmann theory journal January 2019
Hybrid quantum anomalous Hall effect at graphene-oxide interfaces journal October 2018

Similar Records

Electronic structure and thermoelectric properties of pnictogen-substituted ASn{sub 1.5}Te{sub 1.5} (A = Co, Rh, Ir) skutterudites
Journal Article · Tue Jul 21 00:00:00 EDT 2015 · Journal of Applied Physics · OSTI ID:1265539
+5 more
Intrinsic ultralow lattice thermal conductivity of the unfilled skutterudite FeSb3
Journal Article · Thu Aug 11 00:00:00 EDT 2016 · Physical Review B · OSTI ID:1265539
+1 more
Electronic and thermoelectric properties of CoSbS and FeSbS
Journal Article · Tue Jan 01 00:00:00 EST 2013 · Physical Review B · OSTI ID:1265539
+3 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE