First principles phonon calculations in materials science

Abstract

Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is an open source code for such calculations launched by the present authors, which has been world-widely used. Here we demonstrate phonon properties with fundamental equations and show examples how the phonon calculations are applied in materials science.

References in corpus (5)

• Distribution of phonon lifetime in Brillouin zone
• Phonon-phonon interactions in transition metals
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• Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: application to platinum and palladium hydrides
• Phonon softening in paramagnetic bcc Fe and relationship with pressure-induced phase transition

Cited by in corpus (1)

• Deep-learning interatomic potential for irradiation damage simulations in MoS2 with ab initial accuracy