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Filtering by: Software VASP Remove constraint Software: VASP Rights Statement Sim Creative Commons BY Attribution 4.0 International Remove constraint Rights Statement Sim: Creative Commons BY Attribution 4.0 International

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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

Dataset10,137

Collection

MDR phonon calculation database10,034
Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method103

Keyword

Phonon10,137
P2_1/c (14)1,072
Pnma (62)839
C2/c (15)599
C2/m (12)368
more Keywords »

Publisher

NIMS10,137

Resource type

Dataset10,137

Visibility

open10,137

Rights Statement Sim

Creative Commons BY Attribution 4.0 International[remove]10,137

Data origin

simulation10,034
simulations103

Author

Atsushi Togo10,137

Funder

MEXT10,034

Software

VASP[remove]10,137
phonopy10,137
spglib10,137
phono3py103

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