Anisotropic lattice thermal conductivity in chiral tellurium from first principles
- Department of Physics, California State University Northridge, Northridge, California 91330-8268 (United States)
- Cornell Nanoscale Facility, Cornell University, Ithaca, New York 14853 (United States)
Using ab initio based calculations, we have calculated the intrinsic lattice thermal conductivity of chiral tellurium. We show that the interplay between the strong covalent intrachain and weak van der Waals interchain interactions gives rise to the phonon band gap between the lower and higher optical phonon branches. The underlying mechanism of the large anisotropy of the thermal conductivity is the anisotropy of the phonon group velocities and of the anharmonic interatomic force constants (IFCs), where large interchain anharmonic IFCs are associated with the lone electron pairs. We predict that tellurium has a large three-phonon scattering phase space that results in low thermal conductivity. The thermal conductivity anisotropy decreases under applied hydrostatic pressure.
- OSTI ID:
- 22486267
- Journal Information:
- Applied Physics Letters, Vol. 107, Issue 25; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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