Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites
Name
Volja-2012-Electronic, vibrational, and transport properties.pdf
Size
2.62 MB
Format
Adobe PDF
Checksum (MD5)
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Author(s)
Volja, Dmitri
Kozinsky, Boris
Li, An
Wee, Daehyun
Marzari, Nicola
Fornari, Marco
Date Issued
June 2012
Journal
Physical Review B
Publisher
American Physical Society
Citation
Volja, Dmitri et al. “Electronic, Vibrational, and Transport Properties of Pnictogen-substituted Ternary Skutterudites.” Physical Review B 85.24 (2012). ©2012 American Physical Society
Version
Final published version
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.85.245211
