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research article

Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

Volja, Dmitri
•
Kozinsky, Boris
•
Li, An
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2012
Physical Review B

First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen-substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb3 to identify the effects of substitutions on the Sb site, and evaluate the potential of ternary skutterudites for thermoelectric applications. Electronic transport coefficients are computed within the Boltzmann transport formalism assuming a constant relaxation time, using a methodology based on maximally localized Wannier function interpolation. Our results point to a large sensitivity of the electronic transport coefficients to carrier concentration and to scattering mechanisms associated with the enhanced polarity. The ionic character of the bonds is used to explain the detrimental effect on the thermoelectric properties.

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Type
research article
DOI
10.1103/PhysRevB.85.245211
Web of Science ID

WOS:000305558500002

Author(s)
Volja, Dmitri
Kozinsky, Boris
Li, An
Wee, Daehyun
Marzari, Nicola  
Fornari, Marco
Date Issued

2012

Published in
Physical Review B
Volume

85

Article Number

245211

Subjects

Cosb3 Single-Crystals

•

Lightly Doped Cosb3

•

Thermoelectric Properties

•

Thermal-Conductivity

•

Filled Skutterudites

•

Wannier Functions

•

Lattice-Dynamics

•

Antimonides

•

Refinement

•

Solids

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
July 13, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/83827
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