First principles phonon calculations in materials science

[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...

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Bibliographic Details
Published inScripta materialia Vol. 108; pp. 1 - 5
Main Authors Togo, Atsushi, Tanaka, Isao
Format Journal Article
LanguageEnglish
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
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Summary:[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 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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ISSN:1359-6462
1872-8456
DOI:10.1016/j.scriptamat.2015.07.021