Mode-coupling formulation of heat transport in anharmonic materials
The authors apply here the recently introduced mode-coupling framework for anharmonic lattice dynamics to derive a general theory of phonon heat transport, which does not depend on the harmonic approximation or perturbation theory. They account for diagonal and off-diagonal contributions to the heat current, with and without collective effects, and describe an efficient implementation of the theory, including Monte Carlo integration of the scattering, which reduces the computational cost by an order of magnitude.
Authors
- Aloïs Castellano (ORCID: https://orcid.org/0000-0002-8783-490X)
- Olle Hellman (ORCID: https://orcid.org/0000-0002-3453-2975)
- Matthieu Jean Verstraete (ORCID: https://orcid.org/0000-0001-6921-5163)
- J. P. Alvarinhas Batista (ORCID: https://orcid.org/0000-0002-3314-249X)
Institutions
- University of Liège (BE)
- University of Applied Sciences Utrecht (NL)
- Utrecht University (NL)
- Weizmann Institute of Science (IL)
Publication Details
- Journal
- Physical review. B./Physical review. B
- Published
- 2025-03-17
- DOI
- https://doi.org/10.1103/physrevb.111.094306
- Citations
- 8
- Primary Topic
- Thermal properties of materials
- Type
- article
- Field-Weighted Citation Impact
- 4.14
Funders
- Association pour la Recherche sur le Cancer
- Partnership for Advanced Computing in Europe AISBL
- Fonds De La Recherche Scientifique - FNRS
- Fédération Wallonie-Bruxelles
- Fonds Wetenschappelijk Onderzoek
- Ministerie van Onderwijs, Cultuur en Wetenschap
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek
- Barcelona Supercomputing Center