# First-principles phonon calculations with phonopy and phono3py

https://mdr.nims.go.jp/datasets/4bdf3fb4-a8e8-49d8-9b05-fd37b44cbb37

## File

- [jpsj.92.012001.pdf](https://mdr.nims.go.jp/filesets/8e355991-daac-45f1-8d40-fcfaaf7cc2fd/download) ([Detail](https://mdr.nims.go.jp/filesets/8e355991-daac-45f1-8d40-fcfaaf7cc2fd.md))

## Id

4bdf3fb4-a8e8-49d8-9b05-fd37b44cbb37

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2023-01-27T08:05:54.813644Z

## Updated at

2024-01-05T13:12:03.761843Z

## Published at

2023-02-01T02:37:25.902271Z

## Doi



## First published url

https://doi.org/10.7566/JPSJ.92.012001

## Date published

2023-01-15

## Recorded date published

2023-1-15

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: First-principles phonon calculations with phonopy and phono3py
  title_type: original
  lang: en

## Description

- description: "Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals
    are\r\ngetting to be better predicted using first-principles phonon calculations
    by\r\nvirtue of the progress of the calculation methods and increasing computer\r\npower.
    In this review, basic formulae of phonon properties are reviewed with\r\nthe phonon
    calculation examples performed using the phonon calculation codes,\r\nphonopy
    and phono3py, combined with the first-principles calculations. The\r\ncomputational
    workflow to utilize the first-principles phonon calculation is\r\nstraightforward
    and its automation is of great interest to science. Therefore,\r\na few practical
    applications of the automated first-principles phonon\r\ncalculations are also
    presented."
  description_type: abstract
  lang: eng

## Creator

- name: Atsushi Togo
  role: author
  orcid: https://orcid.org/0000-0001-8393-9766
  organization: National Institute for Materials Science
  department: Research and Services Division of Materials Data and Integrated System
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: The Physical Society of Japan

## Managing organization



## Keyword

- subject: Phonon calculation
  schema: not_defined

## Rights

- description: Creative Commons BY Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
  issn: '00319015'
  volume: '92'
  issue: '1'
  start_page: 12001
  end_page: 12021

## Conference



## Related item



## Funding



## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: 8e355991-daac-45f1-8d40-fcfaaf7cc2fd
  filename: jpsj.92.012001.pdf
  content_type: application/pdf
  size: 8152256
  md5: 8c47aaee555fed584eca9926a9ac7232

## Thumbnail

fileset_id: 8e355991-daac-45f1-8d40-fcfaaf7cc2fd
filename: jpsj.92.012001.pdf