materialscloud:2020.94
Published August 14, 2020 | Version v2
Dataset Open

The JuDiT database of impurities embedded into a topological insulator

Creators

  • 1. Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany

* Contact person

Description

We present JuDiT (Jülich Database of impurities embedded into a Topological insulator) which collects first principles calculation of impurities embedded into the prototypical topological insulator Sb2Te3. The density functional calculations of this work were performed with the JuKKR package [1], which allows to embed translational invariance breaking impurities into a crystalline host system based on the Korringa-Kohn-Rostoker Green function method, and were performed with the AiiDA-KKR package [2]. Our database collects, among others, predicted impurity properties like charge doping introduced by the defects, magnetic moments of the impurities and impurity density of states calculations. We include calculations for the intrinsic Fermi level in the middle of the bulk band gap as well as for shifted Fermi level into valence and conduction band which models different experimental conditions. The impurities were embedded into different layers throughout a 6 quintuple layer thick film which allows to investigate the effect of the topological surface state (localized at the surface) on impurity properties. The JuDiT database allows to uncover chemical trends in impurity properties and can help optimizing the next generation of topological materials. [1] https://jukkr.fz-juelich.de and www.judft.de [2] https://github.com/JuDFTteam/aiida-kkr

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References

Journal reference (Published paper where the method is described.)
Philipp Rüßmann, Fabian Bertoldo and Stefan Blügel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator, npj Computational Materials volume 7, Article number: 13 (2021), doi: 10.1038/s41524-020-00482-5

Preprint (Paper describing the AiiDA-KKR plugin and the JuDiT database)
P. Rüßmann, F. Bertoldo, S. Blügel, arXiv:2003.08315 [cond-mat.mtrl-sci] (2020)

Software (Reference for the JuKKR codes that implement the Korringa-Kohn-Rostoker Green function method)
JuKKR - the KKR codes from Jülich

Website (Electronic structure codes developed at the Forschungszentum Jülich)
JuDFT website

Software (Source code of the AiiDA-KKR plugin)
AiiDA-KKR source code, doi: 10.5281/zenodo.3628251

Software (Source code of the AiiDA-KKR plugin)
AiiDA-KKR source code

Website (Webinterface to JuDiT Database where database can be visualised and browsed interactively)
Webinterface to JuDiT Database