First principles phonon calculations in materials science

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.

# Thermal properties of materials # Materials Science # Advanced Chemical Physics Studies # Physics and Astronomy # Machine Learning in Materials Science

Atsushi Togo, Isao Tanaka (2015). "First principles phonon calculations in materials science". Scripta Materialia. https://doi.org/10.1016/j.scriptamat.2015.07.021