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research article

Many-body Green?s function approach to lattice thermal transport

Caldarelli, Giovanni
•
Simoncelli, Michele  
•
Marzari, Nicola  
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July 28, 2022
Physical Review B

Recent progress in understanding thermal transport in complex crystals has highlighted the prominent role of heat conduction mediated by interband tunneling processes, which emerge between overlapping phonon bands (i.e., with energy differences smaller than their broadenings). These processes have recently been described in different ways, relying on the Wigner or Green-Kubo formalism, leading to apparently different results, which question the definition of the heat-current operator. Here, we implement a full quantum approach based on the Kubo formula, elucidating analogies and differences with the recently introduced Wigner or Green-Kubo formulations, and extending the description of thermal transport to the overdamped regime of atomic vibrations, where the phonon quasiparticle picture breaks down. We rely on first-principles calculations on complex crystals with ultralow conductivity to compare numerically the thermal conductivity obtained within the aforementioned approaches, showing that at least in the quasiparticle regime the differences are negligible for practical applica-tions.

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Type
research article
DOI
10.1103/PhysRevB.106.024312
Web of Science ID

WOS:000835317600002

Author(s)
Caldarelli, Giovanni
Simoncelli, Michele  
Marzari, Nicola  
Mauri, Francesco
Benfatto, Lara
Date Issued

2022-07-28

Publisher

AMER PHYSICAL SOC

Published in
Physical Review B
Volume

106

Issue

2

Article Number

024312

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

•

irreversible-processes

•

conductivity

•

model

•

glasses

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
November 7, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/191951
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