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Implementation strategies in phonopy and phono3py

Description/Abstract:

Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software p...

Keyword:

Phonon calculation

Resource Type:

Article

Author:

Atsushi Togo, Laurent Chaput, Terumasa Tadano, and Isao Tanaka

Journal:

JOURNAL OF PHYSICS-CONDENSED MATTER

Date Uploaded:

08/08/2023
LO-mode phonon of KCl and NaCl at 300 K by inelastic x-ray scattering measurements and first principles calculations

Description/Abstract:

Longitudinal-optical (LO) mode phonon branches of KCl and NaCl were measured using inelastic x-ray scattering (IXS) at 300 K and calculat...

Keyword:

IXS measurment and Phonon calculation

Resource Type:

Article

Author:

Atsushi Togo, Hiroyuki Hayashi, Terumasa Tadano, Satoshi Tsutsui, and Isao Tanaka

Date Uploaded:

01/02/2023
First-principles phonon calculations with phonopy and phono3py

Description/Abstract:

Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be better predicted using first-principles phonon ...

Keyword:

Phonon calculation

Resource Type:

Article

Author:

Atsushi Togo

Date Uploaded:

01/02/2023

Date Modified:

19/03/2024