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High-throughput magnetic co-doping and design of exchange interactions in a topological insulator

Rubel Mozumder1, Johannes Wasmer1, David Antognini Silva1, Stefan Blügel1, Philipp Rüßmann1,2*

1 Peter Grünberg Institute (PGI-1), Forschungszentrum Jülich, 52425 Jülich, Germany

2 Institute for Theoretical Physics and Astrophysics, University of Würzburg, 97074 Würzburg, Germany

* Corresponding authors emails: philipp.ruessmann@uni-wuerzburg.de
DOI10.24435/materialscloud:c9-9x [version v1]

Publication date: Jul 04, 2024

How to cite this record

Rubel Mozumder, Johannes Wasmer, David Antognini Silva, Stefan Blügel, Philipp Rüßmann, High-throughput magnetic co-doping and design of exchange interactions in a topological insulator, Materials Cloud Archive 2024.103 (2024), https://doi.org/10.24435/materialscloud:c9-9x


Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical topological insulator (TI) Bi₂Te₃. We simulate both single impurities as well as impurity dimers at different impurity-impurity distances inside the topological insulator matrix. We extract changes to magnetic moments, analyze the polarizability of non-magnetic impurity atoms via nearby magnetic impurity atoms and calculate the exchange coupling constants for a Heisenberg Hamiltonian. We uncover chemical trends in the exchange coupling constants and discuss the impurities' potential with respect to magnetic order in the fields of quantum anomalous Hall insulators. In particular, we predict that co-doping of different magnetic dopants is a viable strategy to engineer the magnetic ground state in magnetic TIs.

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File name Size Description
6.1 KiB Description of the dataset
412.7 KiB Extracted table of Jij values
1.3 MiB Jupyter notebook containing data analysis and plotting of the results of this work
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
43.0 GiB AiiDA export file containing all calculations of this dataset
1.5 KiB Basic host crystal structure of Bi2Te3
103.6 KiB Visualization of the host crystal structure
6.6 KiB Python environment used in data creation and analysis


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 (Preprint where the data is discussed)
R. Mozumder, J. Wasmer, D. Antognini Silva, S. Blügel, and P. Rüßmann, in preparation (2024)
Software (Source code for the AiiDA-KKR plugin)
Journal reference (AiiDA-KKR method paper)
P. Rüßmann, F. Bertoldo, and S. Blügel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. npj Comput Mater 7, 13 (2021) doi:10.1038/s41524-020-00482-5
Software (Source code of the JuKKR code)


DFT topological materials topological insulator quantum anomalous Hall magnetic doping co-doping JuKKR

Version history:

2024.103 (version v1) [This version] Jul 04, 2024 DOI10.24435/materialscloud:c9-9x