Published January 31, 2025
| Version v1
Dataset
Open
Dataset for "Flexible and efficient semi-empirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures"
Authors/Creators
- 1. Institut National des Sciences Appliquées de Rennes
- 2. Université de Rennes
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3.
University of Bremen
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4.
Oak Ridge National Laboratory
- 5. University of Mons
- 6. Centre National de la Recherche Scientifique
- 7. CNRS Délégation Bretagne et Pays de Loire
Description
This is the dataset for "Flexible and efficient semi-empirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures".
It contains:
- Slater Koster files
- Hierarchical Structured Data (HSD) format file for generating the Slater Koster files
- Spin constants
- STO coefficients and exponents
Files
Dataset for iodide perovskites DFTB parameters.zip
Files
(1.3 MB)
| Name | Size | Download all |
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md5:da0bdc8ce5cbb384cfe5fc35d469bee1
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1.3 MB | Preview Download |