First principles phonon calculations in materials science

• Published in: Scripta materialia Vol. 108; pp. 1 - 5
• Main Authors: Togo, Atsushi, Tanaka, Isao
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.11.2015
• Subjects: First principles phonon calculation; Freeware; Materials science; Mathematical analysis; Phonons; Source code; Thermal ellipsoid; Thermal expansion; Thermal properties; Thermal expansion; Thermal ellipsoid; First principles phonon calculation

[Display omitted] 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...