# Theoretical Investigations of Anharmonic Effects and Phonon Transport in the Cubic Phase of Crystalline Perovskite CsPbCl<sub>3</sub>

https://mdr.nims.go.jp/datasets/7e34bd58-baeb-48c2-b7c8-73ad1e3407ff

## File

- [Manuscript_final.pdf](https://mdr.nims.go.jp/filesets/a15bf00f-52ca-415f-9a30-2b3a5edf786d/download) ([Detail](https://mdr.nims.go.jp/filesets/a15bf00f-52ca-415f-9a30-2b3a5edf786d.md))

## Id

7e34bd58-baeb-48c2-b7c8-73ad1e3407ff

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-09-10T09:06:26.732064Z

## Updated at

2025-09-11T00:53:06.830683Z

## Published at

2026-07-10T23:24:29.318600Z

## Doi

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

## First published url

https://doi.org/10.1021/acs.jpcc.5c02871

## Date published

2025-07-24

## Recorded date published

2025-7-24

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: Theoretical Investigations of Anharmonic Effects and Phonon Transport in
    the Cubic Phase of Crystalline Perovskite CsPbCl<sub>3</sub>
  title_type: original
  lang: en

## Description

- description: '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. '
  description_type: abstract
  lang: und

## Creator

- name: Dan C. Sorescu
  role: author
  orcid: https://orcid.org/0000-0002-1749-7629
- name: Terumasa Tadano
  role: author
  orcid: https://orcid.org/0000-0002-8132-2161
- name: Wissam A. Saidi
  role: author
  orcid: https://orcid.org/0000-0001-6714-4832

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

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## Keyword

- subject: Phonon anharmonicity
  schema: not_defined
- subject: Lattice thermal conductivity
  schema: not_defined
- subject: Halide perovskite
  schema: not_defined

## Rights

- description: '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. '
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2025-07-11
end_date: 2026-07-11

## Journal

- title: The Journal of Physical Chemistry C
  issn: '19327447'
  volume: '129'
  issue: '29'
  start_page: 13445
  end_page: 13456

## Conference



## Related item



## Funding

- identifier: JPMJPR23J6
  funder_name: JST

## Instrument



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## Measurement method



## Specimen



## Chemical composition



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## Fileset

- id: a15bf00f-52ca-415f-9a30-2b3a5edf786d
  filename: Manuscript_final.pdf
  content_type: application/pdf
  size: 3870988
  md5: 5c93d412c13bda71679af3a1cef814de

## Thumbnail

fileset_id: a15bf00f-52ca-415f-9a30-2b3a5edf786d
filename: Manuscript_final.pdf