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Published Online: 22 December 2015
Accepted: December 2015

Anisotropic lattice thermal conductivity in chiral tellurium from first principles

Appl. Phys. Lett. 107, 251904 (2015); https://doi.org/10.1063/1.4938203
Hua Peng1,2, Nicholas Kioussis1, a), and Derek A. Stewart3,4
more...View Affiliations
Abstract
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.
The research at CSUN was supported by NSF-PREM Grant No. DMR-1205734 and by Grant No. HDTRA1-10-1-0113. H.P. acknowledges the travel support by Natural Foundation of Shanxi Grant. No. 2013021010-2.

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