Dataset
Phono3py input data to calculate lattice thermal conductvities for rocksalt-CdO
MDR Open Deposited
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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.
Phono3py input data used to calculate the lattice thermal conductivities of
rocksalt-CdO 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.
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- Creative Commons Attribution 4.0 International
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- Computational methods
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- Chemical composition
- Crystallographic structure
Items
Thumbnail | Title | Date Uploaded | Size | Visibility | Actions |
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phono3py_params.yaml.xz | 78 KB | MDR Open |
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vasp-settings.tar.xz | 700 Bytes | MDR Open |
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