Dataset
Phono3py input data to calculate lattice thermal conductvities for wurtzite-AlP
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Phono3py input data used to calculate the lattice thermal conductivities of
wurtzite-AlP in Fig.17 of the paper https://doi.org/10.7566/JPSJ.92.012001.
Visit phono3py web site to find how to use this data.
Forces and parameters required for non-analytical term correction (Born
effective charges and dielectric constants) were calculated using VASP code.
Input configurations are found in vasp-settings.tar.xz. Unit cell and
supercell size are found in phono3py_params.yaml.xz. Structure optimization
and calculation of Born effective charges and dielectric constants were
performed using the unit cell structure but not the primitive cell.
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- Creative Commons Attribution 4.0 International
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- Chemical composition
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Items
Thumbnail | Title | Date Uploaded | Size | Visibility | Actions |
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phono3py_params.yaml.xz | 856 KB | MDR Open |
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vasp-settings.tar.xz | 704 Bytes | MDR Open |
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