First-principles Phonon Calculations with Phonopy and Phono3py

Journal of the Physical Society of Japan, vol. 92, pp. 12001–12021

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.

Authors 1

1. Atsushi Togo corresponding Aachen

   RWTH Aachen University · National Institute for Materials Science · Kyoto University

   Affiliation as printed

   Center for Elements Strategy Initiative for Structural Materials, Kyoto University, Sakyo, Kyoto 606-8501, Japan

   Research and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba, Ibaraki 305-0047, Japan

   Kyoto university, RWTH Aachen university,

   National Institute for Materi-als Science (NIMS), Japan