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materialscloud:2024.103
Published July 4, 2024 | Version v1
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High-throughput magnetic co-doping and design of exchange interactions in a topological insulator

Creators

  • 1. Peter Grünberg Institute (PGI-1), Forschungszentrum Jülich, 52425 Jülich, Germany
  • 2. Institute for Theoretical Physics and Astrophysics, University of Würzburg, 97074 Würzburg, Germany

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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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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

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)

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

Software (Source code of the JuKKR code)
The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)