Dataset for "Flexible and efficient semi-empirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures"
DOI10.5281/zenodo.14778741Zenodo14778741MaRDI QIDQ6706362FDOQ6706362
Dataset published at Zenodo repository.
Arnaud Fihey, Tammo van der Heide, George Volonakis, Claudine Katan, Mikaël Kepenekian, Michael Sentef, Simon Thebaud, Junke Jiang, Claudio Quarti, Bálint Aradi, Jani Even, Carlos Raúl Lien-Medrano, Marios Zacharias
Publication date: 31 January 2025
Copyright license: Creative Commons Attribution 4.0 International
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 theSlater Koster files Spin constants STO coefficientsand exponents
This page was built for dataset: Dataset for "Flexible and efficient semi-empirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures"
