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The role of anharmonic effects on lattice dynamics and thermal transport has been investigated in the cubic phase of CsPbCl3 perovskite. Limitations of the harmonic approximation which lead to phonon instabilities in the Brillouin zone were addressed based on self-consistent phonon theory in combination with first-principles calculations and by incorporation of frequency renormalization effects from bubble and loop diagrams. This theoretical approach demonstrates significant improvements compared to results obtained using self-consistent phonon dynamic matrix. Both the cubic-to-tetragonal phase transition temperature as well as the predicted lattice thermal conductivity values show good agreement with selected sets of available experimental data. The accuracy of the predicted thermal conductivity data is also tested against systems significantly larger than those allowed by quantum calculations, by using molecular dynamic simulations with machine-learning force fields.

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• In Copyright
  

  This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © 2025 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.5c02871.

Keyword: Phonon anharmonicity, Lattice thermal conductivity, Halide perovskite

Date published: 2025-07-24

Publisher: American Chemical Society (ACS)

Journal:

• The Journal of Physical Chemistry C (ISSN: 19327447) vol. 129 issue. 29 p. 13445-13456

Funding:

• JST JPMJPR23J6

Manuscript type: Author's version (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.5754

First published URL: https://doi.org/10.1021/acs.jpcc.5c02871

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Updated at: 2025-09-11 09:53:06 +0900

Published on MDR: 2026-07-11 08:24:29 +0900