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Title: Anisotropic lattice thermal conductivity in chiral tellurium from first principles

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.
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [4]
  1. Department of Physics, California State University Northridge, Northridge, California 91330-8268 (United States)
  2. (China)
  3. Cornell Nanoscale Facility, Cornell University, Ithaca, New York 14853 (United States)
  4. (United States)
Publication Date:
OSTI Identifier:
22486267
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 107; Journal Issue: 25; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANISOTROPY; CHIRALITY; COVALENCE; ELECTRON PAIRS; INTERATOMIC FORCES; PHASE SPACE; PHONONS; SCATTERING; TELLURIUM; THERMAL CONDUCTIVITY; VAN DER WAALS FORCES