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

Rubel Mozumder¹, Johannes Wasmer¹, David Antognini Silva¹, Stefan Blügel¹, Philipp Rüßmann^1,^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

Description

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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Files

File name	Size	Description
README.md MD5md5:4491939c4dceebd0f92f4c700bd4e5cb	6.1 KiB	Description of the dataset
Jij_table.csv MD5md5:e73c49c9da7b0653f2de3e0e4466eaa4	412.7 KiB	Extracted table of Jij values
data_analysis.ipynb MD5md5:fd52fd211f68ab207f929b570476c29c	1.3 MiB	Jupyter notebook containing data analysis and plotting of the results of this work
export_all.aiida MD5md5:a0420830661cdf8aad769abb5a179766 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	43.0 GiB	AiiDA export file containing all calculations of this dataset
Bi2Te3.cif MD5md5:f714130613532a4063571c361bc6dc46	1.5 KiB	Basic host crystal structure of Bi2Te3
Bi2Te3_structure_low_res.png MD5md5:6809195c59d44c3ad0fe1f41e7b0df7f	103.6 KiB	Visualization of the host crystal structure
requirements.txt MD5md5:dc508fbf3e879913a4f482ec2b6d658f	6.6 KiB	Python environment used in data creation and analysis

License

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, arXiv.2407.04413 (2024) doi:10.48550/arXiv.2407.04413

Software (Source code for the AiiDA-KKR plugin)

P. Rüßmann, F. Bertoldo, J. Bröder, J. Wasmer, R. Mozumder, J. Chico, and S. Blügel, Zenodo (2021) doi:10.5281/zenodo.3628251

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)

The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022) doi:10.5281/zenodo.7284739

Keywords

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

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materialscloud:2024.103