First-principles study of thermal transport in FeSB[subscript 2]
Name
PhysRevB.89.035108.pdf
Size
1.01 MB
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Adobe PDF
Checksum (MD5)
5b1b80130629d7b0fbeb6d28c94d1911
Author(s)
Liao, Bolin
Lee, Sangyeop
Esfarjani, Keivan
Chen, Gang
Date Issued
January 2014
Journal
Physical Review B
Publisher
American Physical Society
Citation
Liao, Bolin, Sangyeop Lee, Keivan Esfarjani, and Gang Chen. “First-Principles Study of Thermal Transport in FeSB2.” Phys. Rev. B 89, no. 3 (January 2014). © 2014 American Physical Society
Version
Final published version
Abstract
We study the thermal transport properties of FeSb[subscript 2], a promising thermoelectric material for cooling applications at cryogenic temperatures. A first-principles formalism based on density functional theory and ab initio lattice dynamics is applied. We calculate the electronic structure, the phonon dispersion relation, the bulk thermal expansion coefficient, and the thermal conductivity of FeSb[subscript 2] and compare them with other calculations and experiments. Our calculation is found insufficient to fully explain the temperature dependence of the lattice thermal conductivity of FeSb[subscript 2], suggesting new scattering mechanisms in this strongly correlated system. The mean free path distribution of different phonon modes is also calculated, which may provide valuable guidance in designing nanostructures for reducing the thermal conductivity of FeSb[subscript 2] and improving the thermoelectric figure of merit zT.
MIT Department
Massachusetts Institute of Technology. Department of Mechanical 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.89.035108
