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Description:

Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are
getting to be better predicted using first-principles phonon calculations by
virtue of the progress of the calculation methods and increasing computer
power. In this review, basic formulae of phonon properties are reviewed with
the phonon calculation examples performed using the phonon calculation codes,
phonopy and phono3py, combined with the first-principles calculations. The
computational workflow to utilize the first-principles phonon calculation is
straightforward and its automation is of great interest to science. Therefore,
a few practical applications of the automated first-principles phonon
calculations are also presented.

Rights:

• Creative Commons BY Attribution 4.0 International
  

  Creative Commons BY Attribution 4.0 International

Keyword: Phonon calculation

Date published: 2023-01-15

Publisher: The Physical Society of Japan

Journal:

• JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN (ISSN: 00319015) vol. 92 issue. 1 p. 12001-12021

Funding:

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.7566/JPSJ.92.012001

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Updated at: 2024-01-05 22:12:03 +0900

Published on MDR: 2023-02-01 11:37:25 +0900