- Published
- 2022-12-05
- Venue
- Journal of the Physical Society of Japan, vol. 92, no. 1, pp. 12001-12021
- Cited by
- 1,854
- Open access
- Yes, hybrid
- DOI
- 10.7566/jpsj.92.012001
Abstract
Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be better predicted using firstprinciples 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.
Cite this paper
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- APA 7
Togo, A. (2022). First-principles Phonon Calculations with Phonopy and Phono3py. Journal of the Physical Society of Japan, 92(1), 12001–12021. https://doi.org/10.7566/jpsj.92.012001
- MLA 9
Togo, Atsushi. "First-principles Phonon Calculations with Phonopy and Phono3py." Journal of the Physical Society of Japan, vol. 92, no. 1, 2022, pp. 12001–12021, https://doi.org/10.7566/jpsj.92.012001.
- Chicago
Togo, Atsushi. "First-principles Phonon Calculations with Phonopy and Phono3py." Journal of the Physical Society of Japan 92, no. 1 (2022): 12001–12021. https://doi.org/10.7566/jpsj.92.012001.
- GOST
Togo A. First-principles Phonon Calculations with Phonopy and Phono3py // Journal of the Physical Society of Japan. — 2022. — Vol. 92, № 1. — P. 12001–12021. — URL: https://doi.org/10.7566/jpsj.92.012001
- BibTeX
@article{togo2022firstprinciples, title = {{First-principles Phonon Calculations with Phonopy and Phono3py}}, author = {Atsushi Togo}, journal = {Journal of the Physical Society of Japan}, year = {2022}, volume = {92}, number = {1}, pages = {12001--12021}, doi = {10.7566/jpsj.92.012001}, url = {https://doi.org/10.7566/jpsj.92.012001} }- RIS
TY - JOUR AU - Togo, Atsushi TI - First-principles Phonon Calculations with Phonopy and Phono3py JO - Journal of the Physical Society of Japan VL - 92 IS - 1 SP - 12001 EP - 12021 PY - 2022 DA - 2022/12/05 DO - 10.7566/jpsj.92.012001 UR - https://doi.org/10.7566/jpsj.92.012001 ER -