First principles phonon calculations in materials science
2015/06/29 by Atsushi Togo, Isao Tanaka, Togo, Atsushi +1 · 153 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #High-pressure geophysics and materials #Machine Learning in Materials Science #Thermal properties of materials #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1506.08498
arxiv created 2015/06/29 · arxiv updated 2015/06/30
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.
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