Philipp Rüßmann^1*, 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.

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

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:2fb407395c9f92dce51b080cf2984feb	1001 Bytes	Description of the export files
Sb2Te3_slab_imp_dos_nodes.tar.gz MD5md5:32f900f6d4b2c01f401e933bdd256797	14.9 GiB	Density of states calculations of the impurities embedded into Sb2Te3
Sb2Te3_slab_imp_scf_nodes.tar.gz MD5md5:44ba38659bf5d76d1244d77d05d042de	13.9 GiB	Self-consistent impurity embedding calculations for a large number of impurities embedded into different layers of a 6QL film of Sb2Te3
Sb2Te3_slab_host.tar.gz MD5md5:2e89f3d027089df315cedd3d3b9f8515	227.4 MiB	6QL thin film of Sb2Te3 (host system for impurity embedding), including host DOS and bandstructure
Sb2Te3_slab_imps_LDAU.tar.gz MD5md5:d0ec624d9de496e16e028d44d369a79e	619.1 MiB	LDA+U calculations for 3d, 4d and 5d defects embedded in a 6QL thin film of Sb2Te3

License

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External references

Keywords

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