Atsushi Togo
(Center for Basic Research on Materials, National Institute for Materials Science
)
Collection
Citation
Description:
(abstract)Phono3py input data used to calculate the lattice thermal conductivities of
wurtzite-BeSe in Fig.17 of the paper https://doi.org/10.7566/JPSJ.92.012001.
Visit phono3py web site to find how to use this data.
Description:
(abstract)Forces and parameters required for non-analytical term correction (Born
effective charges and dielectric constants) were calculated using VASP code.
Input configurations are found in vasp-settings.tar.xz. Unit cell and
supercell size are found in phono3py_params.yaml.xz. Structure optimization
and calculation of Born effective charges and dielectric constants were
performed using the unit cell structure but not the primitive cell.
Data origin type: simulation
Rights:
-
Creative Commons BY Attribution 4.0 International
Creative Commons Attribution 4.0 International
Keyword: Phonon, wurtzite-BeSe
Date published:
Publisher: NIMS
Journal:
Funding:
- (Supported by MEXT Japan through ESISM (Elements Strategy Initiative for Structural Materials) of Kyoto University)
Manuscript type: Author's original (Submitted manuscript)
MDR DOI:
First published URL:
Related item:
- refers
- (dataset)
- https://phonopy.github.io/phono3py/
Other identifier(s):
Contact agent: Atsushi Togo (National Institute for Materials Science) togo.atsushi@nims.go.jp
Updated at: 2024-01-28 16:17:16 +0900
Published on MDR: 2024-01-29 08:32:44 +0900
Name / 名称 : wurtzite-BeSe
Description / 試料の説明 : wurtzite-BeSe
Material type / 試料種別 :
Material type description / 試料種別の説明 :
Identifier / 識別子 :
Specimen ID / 試料ID :
Description / 化学組成の説明 : wurtzite-BeSe
Category / カテゴリ :
Category description / カテゴリの説明 :
Chemical composition ID / 組成ID : wurtzite-BeSe
Description / 説明 : wurtzite-BeSe
Specimen ID / 試料ID :
Category / カテゴリ :
Category description / カテゴリの説明 : wurtzite-BeSe
Name / 名称 : phono3py
Version / バージョン :
Description / 説明 :
Software ID / ソフトウェアID : https://github.com/phonopy/phono3py
Name / 名称 : phonopy
Version / バージョン :
Description / 説明 :
Software ID / ソフトウェアID : https://github.com/phonopy/phonopy
Name / 名称 : spglib
Version / バージョン :
Description / 説明 :
Software ID / ソフトウェアID : https://github.com/spglib/spglib
Name / 名称 : VASP
Version / バージョン :
Description / 説明 :
Software ID / ソフトウェアID : https://www.vasp.at/
Description / 説明 : Calculation details are found in https://doi.org/10.7566/JPSJ.92.012001
Category / カテゴリ :
Category description / カテゴリの説明 : First principles anharmonic phonon calculation
Calculated at / 計算時刻 :
| Filename | Size | |||
|---|---|---|---|---|
| Filename |
phono3py_params.yaml.xz
(Thumbnail)
application/x-xz |
Size | 844 KB | Detail |
| Filename |
vasp-settings.tar.xz
application/x-xz |
Size | 692 Bytes | Detail |