First-principles Phonon Calculations with Phonopy and Phono3py
2022/12/06 by Atsushi Togo · 101 citations
Materials Science · #Machine Learning in Materials Science #Thermal Expansion and Ionic Conductivity #Thermal properties of materials
paper · pdf · doi:10.7566/jpsj.92.012001
openalex publication_date 2022/12/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31
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.
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