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説明:

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.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

  Creative Commons BY Attribution 4.0 International

キーワード: Phonon calculation

刊行年月日: 2023-01-15

出版者: The Physical Society of Japan

掲載誌:

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

研究助成金:

原稿種別: 出版者版 (Version of record)

MDR DOI:

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

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更新時刻: 2024-01-05 22:12:03 +0900

MDRでの公開時刻: 2023-02-01 11:37:25 +0900