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Filtering by: Software phonopy Collection Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method Visibility open

1. 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

2. 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

3. 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

4. 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

5. 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

6. 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

7. 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

8. 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

9. 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

10. 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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