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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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10,137
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MDR phonon calculation database
10,034
Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method
103
Keyword
Phonon
10,137
P2_1/c (14)
1,072
Pnma (62)
839
C2/c (15)
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C2/m (12)
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10,137
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10,137
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
10,137
Data origin
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10,034
simulations
103
Author
Atsushi Togo
10,137
Funder
MEXT
10,034
Software
VASP
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10,137
phonopy
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spglib
10,137
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