First principles phonon calculations in materials science

• Togo, Atsushi

• Tanaka, Isao

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.

Journal

• Scripta Materialia

  Scripta Materialia 108 1-5, 2015-11

  Elsevier Ltd.

Keywords

• First principles phonon calculation
• Thermal ellipsoid
• Thermal expansion

Details

• CRID: 1050564285772202240
• NII Article ID: 120005676640
• NII Book ID: AA11067905
• ISSN: 13596462
• HANDLE: 2433/202086
• Text Lang: en
• Article Type: journal article
• Data Source:
  • IRDB
  • CiNii Articles