Dataset for "Flexible and efficient semi-empirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures"
Jiang, Junke; van der Heide, Tammo; Thebaud, Simon; Lien-Medrano, Carlos Raúl; Fihey, Arnaud; Quarti, Claudio; Zacharias, Marios; +6 Authors
Jiang, Junke; van der Heide, Tammo; Thebaud, Simon; Lien-Medrano, Carlos Raúl; Fihey, Arnaud; Quarti, Claudio; Zacharias, Marios; Volonakis, George; Kepenekian, Mikaël; Aradi, Bálint; Sentef, Michael; Even, Jacky; KATAN, Claudine;
Dataset for "Flexible and efficient semi-empirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures"
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
- University of Rennes 1 France
- French National Centre for Scientific Research France
- University of Bremen Germany
- Oak Ridge National Laboratory United States
- University of Mons Belgium
band gap, DFTB, Iodide perovskites, 2D perovskites, electronic structure, effective masses
band gap, DFTB, Iodide perovskites, 2D perovskites, electronic structure, effective masses
selected citations These citations are derived from selected sources.This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).0 popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.Average influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).Average impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.Average
selected citations
Citations provided by BIP!
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
Citations provided by BIP!popularityPopularity provided by BIP!
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
Popularity provided by BIP! 0
Average
Average
Average