Journal
PHYSICAL REVIEW B
Volume 89, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.085206
Keywords
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Funding
- Solid State Solar-Thermal Energy Conversion Center, an Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001299/DE-FG02-09ER46577]
- U.S. Department of Defense, Air Force Office of Scientific Research, Multidisciplinary University Research Initiative, via Ohio State University
- Samsung scholarship
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Using first principles, we calculate the lattice thermal conductivity of Bi, Sb, and Bi-Sb alloys, which are of great importance for thermoelectric and thermomagnetic cooling applications. Our calculation reveals that the ninth-neighbor harmonic and anharmonic force constants are significant; accordingly, they largely affect the lattice thermal conductivity. Several features of the thermal transport in these materials are studied: (1) the relative contributions from phonons and electrons to the total thermal conductivity as a function of temperature are estimated by comparing the calculated lattice thermal conductivity to the measured total thermal conductivity, (2) the anisotropy of the lattice thermal conductivity is calculated and compared to that of the electronic contribution in Bi, and (3) the phonon mean free path distributions, which are useful for developing nanostructures to reduce the lattice thermal conductivity, are calculated. The phonon mean free paths are found to range from 10 to 100 nm for Bi at 100 K.
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