Microscopic mechanism of unusual lattice thermal transport in TlInTe2

Koushik Pal*, Yi Xia, Chris Wolverton*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


We investigate the microscopic mechanism of ultralow lattice thermal conductivity (κl) of TlInTe2 and its weak temperature dependence using a unified theory of lattice heat transport, that considers contributions arising from the particle-like propagation as well as wave-like tunneling of phonons. While we use the Peierls–Boltzmann transport equation (PBTE) to calculate the particle-like contributions (κl(PBTE)), we explicitly calculate the off-diagonal (OD) components of the heat-flux operator within a first-principles density functional theory framework to determine the contributions (κl(OD)) arising from the wave-like tunneling of phonons. At each temperature, T, we anharmonically renormalize the phonon frequencies using the self-consistent phonon theory including quartic anharmonicity, and utilize them to calculate κl(PBTE) and κl(OD). With the combined inclusion of κl(PBTE), κl(OD), and additional grain-boundary scatterings, our calculations successfully reproduce the experimental results. Our analysis shows that large quartic anharmonicity of TlInTe2 (a) strongly hardens the low-energy phonon branches, (b) diminishes the three-phonon scattering processes at finite T, and (c) recovers the weaker than T−1 decay of the measured κl.

Original languageEnglish (US)
Article number5
Journalnpj Computational Materials
Issue number1
StatePublished - Dec 2021

ASJC Scopus subject areas

  • Modeling and Simulation
  • General Materials Science
  • Mechanics of Materials
  • Computer Science Applications


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