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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

Dataset107

Collection

Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method103

Keyword

Phonon103
Ab initio Quantum Monte Carlo1
Debye model1
First-principles calculation1
Gaussian091
more Keywords »

Language

English1

Publisher

NIMS103
National Institute for Materials Science1
Royal Society of Chemistry1

Resource type

Dataset107

Visibility

open107

Rights Statement Sim

Creative Commons BY Attribution 4.0 International[remove]107

Computational methods

density functional theory or electronic structure1
statistical mechanics1

Data origin

simulations[remove]107

Properties addressed

electrical -- dielectric constant and spectra1
optical1

Characterization methods

other1

Material/Specimen

organic solvents1

Date created

20211

Author

Atsushi Togo103
Abhishek Raghav1
IGARASHI, Yasuhiko1
Michele Casula1
NAKANO, Kosuke1
more Authors »

License

https://creativecommons.org/licenses/by/4.0/2

Funder

Japan Society for the Promotion of Science (JSPS)1
RIKEN1

Software

VASP103
phono3py103
phonopy103
spglib103
TREXIO1

Journal

Physical Chemistry Chemical Physics1
e-Journal of Surface Science and Nanotechnology1

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