Dataset Phono3py input data to calculate lattice thermal conductvities for zincblende-BP

Atsushi Togo SAMURAI ORCID (Center for Basic Research on Materials, National Institute for Materials ScienceROR)

Dataset
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Collection

Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method

Citation
Atsushi Togo. Phono3py input data to calculate lattice thermal conductvities for zincblende-BP.

Description:

(abstract)

Phono3py input data used to calculate the lattice thermal conductivities of
zincblende-BP 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:

Keyword: Phonon, zincblende-BP

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:

Other identifier(s):

Contact agent: Atsushi Togo (National Institute for Materials Science) togo.atsushi@nims.go.jp

Updated at: 2024-01-28 16:19:27 +0900

Published on MDR: 2024-01-29 08:34:42 +0900

Specimen / 試料

Name / 名称 : zincblende-BP

Description / 試料の説明 : zincblende-BP

Material type / 試料種別 :

Material type description / 試料種別の説明 :

Identifier / 識別子 :

Chemical composition / 試料の化学組成

Specimen ID / 試料ID :

Description / 化学組成の説明 : zincblende-BP

Category / カテゴリ :

Category description / カテゴリの説明 :

Chemical composition ID / 組成ID : zincblende-BP

Structure for specimen / 試料の結晶構造

Description / 説明 : zincblende-BP

Specimen ID / 試料ID :

Category / カテゴリ :

Category description / カテゴリの説明 : zincblende-BP

Software / ソフトウェア

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/

Computational method / 計算手法

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 141 KB Detail
Filename vasp-settings.tar.xz
application/x-xz 		Size 688 Bytes Detail