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The JuDiT database of impurities embedded into a topological insulator

Philipp Rüßmann1*, Fabian Bertoldo1, Stefan Blügel1

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

* Corresponding authors emails: p.ruessmann@fz-juelich.de
DOI10.24435/materialscloud:nq-ht [version v2]

Publication date: Aug 14, 2020

How to cite this record

Philipp Rüßmann, Fabian Bertoldo, Stefan Blügel, The JuDiT database of impurities embedded into a topological insulator, Materials Cloud Archive 2020.94 (2020), doi: 10.24435/materialscloud:nq-ht.


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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File name Size Description
1001 Bytes Description of the export files
14.9 GiB Density of states calculations of the impurities embedded into Sb2Te3
13.9 GiB Self-consistent impurity embedding calculations for a large number of impurities embedded into different layers of a 6QL film of Sb2Te3
227.4 MiB 6QL thin film of Sb2Te3 (host system for impurity embedding), including host DOS and bandstructure
619.1 MiB LDA+U calculations for 3d, 4d and 5d defects embedded in a 6QL thin film of Sb2Te3


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Preprint (Paper describing the AiiDA-KKR plugin and the JuDiT database)
Software (Reference for the JuKKR codes that implement the Korringa-Kohn-Rostoker Green function method)
Website (Electronic structure codes developed at the Forschungszentum Jülich)
Software (Source code of the AiiDA-KKR plugin)


density functional theory KKR Topological Insulator impurity JuDiT Quantum anomalous Hall insulator impurity properties impurities impurity density of states aiida-kkr ML4Q VITI MaX