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Filtering by: Collection Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method Remove constraint Collection: Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method

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Phono3py input data to calculate lattice thermal conductvities for wurtzite-CuBr

Description/Abstract:

Phono3py input data used to calculate the lattice thermal conductivities of wurtzite-CuBr in Fig.17 of the paper https://doi.org/10.7566/...

Keyword:

Phonon and wurtzite-CuBr

Resource Type:

Dataset

Data origin:

simulations

Author:

Atsushi Togo

Date Uploaded:

28/01/2024
Phono3py input data to calculate lattice thermal conductvities for rocksalt-CaS

Description/Abstract:

Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...

Keyword:

Phonon and rocksalt-CaS

Resource Type:

Dataset

Data origin:

simulations

Author:

Atsushi Togo

Date Uploaded:

28/01/2024
Phono3py input data to calculate lattice thermal conductvities for wurtzite-ZnS

Description/Abstract:

Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...

Keyword:

Phonon and wurtzite-ZnS

Resource Type:

Dataset

Data origin:

simulations

Author:

Atsushi Togo

Date Uploaded:

28/01/2024
Phono3py input data to calculate lattice thermal conductvities for zincblende-AlN

Description/Abstract:

Phono3py input data used to calculate the lattice thermal conductivities of zincblende-AlN in Fig.17 of the paper https://doi.org/10.7566...

Keyword:

Phonon and zincblende-AlN

Resource Type:

Dataset

Data origin:

simulations

Author:

Atsushi Togo

Date Uploaded:

28/01/2024
Phono3py input data to calculate lattice thermal conductvities for zincblende-CuCl

Description/Abstract:

Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...

Keyword:

Phonon and zincblende-CuCl

Resource Type:

Dataset

Data origin:

simulations

Author:

Atsushi Togo

Date Uploaded:

28/01/2024
Phono3py input data to calculate lattice thermal conductvities for zincblende-AgI

Description/Abstract:

Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...

Keyword:

Phonon and zincblende-AgI

Resource Type:

Dataset

Data origin:

simulations

Author:

Atsushi Togo

Date Uploaded:

28/01/2024
Phono3py input data to calculate lattice thermal conductvities for rocksalt-LiBr

Description/Abstract:

Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...

Keyword:

Phonon and rocksalt-LiBr

Resource Type:

Dataset

Data origin:

simulations

Author:

Atsushi Togo

Date Uploaded:

28/01/2024
Phono3py input data to calculate lattice thermal conductvities for wurtzite-CdS

Description/Abstract:

Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...

Keyword:

Phonon and wurtzite-CdS

Resource Type:

Dataset

Data origin:

simulations

Author:

Atsushi Togo

Date Uploaded:

28/01/2024
Phono3py input data to calculate lattice thermal conductvities for rocksalt-LiI

Description/Abstract:

Phono3py input data used to calculate the lattice thermal conductivities of rocksalt-LiI in Fig.17 of the paper https://doi.org/10.7566/J...

Keyword:

Phonon and rocksalt-LiI

Resource Type:

Dataset

Data origin:

simulations

Author:

Atsushi Togo

Date Uploaded:

28/01/2024
Phono3py input data to calculate lattice thermal conductvities for rocksalt-PbS

Description/Abstract:

Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...

Keyword:

Phonon and rocksalt-PbS

Resource Type:

Dataset

Data origin:

simulations

Author:

Atsushi Togo

Date Uploaded:

28/01/2024

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Type of work

Dataset103

Collection

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

Keyword

Phonon103
rocksalt-AgBr1
rocksalt-AgCl1
rocksalt-BaO1
rocksalt-BaS1
more Keywords »

Publisher

NIMS103

Resource type

Dataset103

Visibility

open103

Rights Statement Sim

Creative Commons BY Attribution 4.0 International103

Data origin

simulations103

Author

Atsushi Togo103

Software

VASP103
phono3py103
phonopy103
spglib103

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