First principles phonon calculations in materials science

Atsushi Togo; Isao Tanaka · Scripta Materialia · 2015

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Atsushi Togo; Isao Tanaka

Publisher

Scripta Materialia

Year

2015

Language

English

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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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APA 7

Togo, A. & Tanaka, I. (2015). First principles phonon calculations in materials science. https://doi.org/10.1016/j.scriptamat.2015.07.021

MLA

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

Chicago

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

Harvard

Togo, A. and Tanaka, I. 2015, First principles phonon calculations in materials science, Scripta Materialia, available at: https://doi.org/10.1016/j.scriptamat.2015.07.021 [Accessed 7 Aug. 2026].

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Title: First principles phonon calculations in materials science

Author / contributors: Atsushi Togo; Isao Tanaka

Publisher: Scripta Materialia

Publication year: 2015

Language: English

Subjects

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Phonon; Materials science; Thermal; Condensed matter physics; Statistical physics; Engineering physics; Physics; Thermodynamics