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

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

Publication date: Sep 23, 2024

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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 insulators (TIs) Bi₂Te₃ and Bi₂Se₃. 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.

Materials Cloud sections using this data

Files

File name	Size	Description
README.md MD5md5:7b0d99083467b6cc0a2215d8b07873d7	6.8 KiB	Description of the dataset
Jij_table.csv MD5md5:e73c49c9da7b0653f2de3e0e4466eaa4	412.7 KiB	Extracted table of Jij values in Bi2Te3
Jij_table_Bi2Se3.csv MD5md5:ee5a576a480383110369d5cd5d5785cc	129.1 KiB	Extracted table of Jij values in Bi2Se3
data_analysis_Bi2Te3.ipynb MD5md5:690b41fab7da399fd6828b77b36e327a	1.4 MiB	Jupyter notebook containing data analysis and plotting of the Bi2Te3 results of this work
data_analysis_Bi2Se3.ipynb MD5md5:d6becb343f5b88073a822e2458c549f4	751.5 KiB	Jupyter notebook containing data analysis and plotting of the Bi2Se3 results of this work
Tcs_Bi2Se3.txt MD5md5:b1aef8401be53d5e6a47a9f706ca2127	9.8 KiB	Calculated mean field Tc values for magnetic dopants in Bi2Se3
Tcs_Bi2Te3.txt MD5md5:1c8a734b01a5b6c2aa18e95a0e2ddc49	9.8 KiB	Calculated mean field Tc values for magnetic dopants in Bi2Te3
export_all.aiida MD5md5:a0420830661cdf8aad769abb5a179766 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	43.0 GiB	AiiDA export file containing calculations for Bi2Te3 of this dataset
export_DOS.aiida MD5md5:3851f38ea8c29637fdcd11e5341823db Open this AiiDA archive on renkulab.io (https://renkulab.io/)	356.8 MiB	AiiDA export file containing DOS calculations for single impurities in Bi2Te3
export_k_convergence.aiida MD5md5:540b228d33dcc13ad4f5c5101b852e73 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	2.2 GiB	AiiDA export file containing calculations proving convergence of the results
export_Bi2Se3.aiida MD5md5:0b9ec4591397cb0e0ddd1b3129447dbb Open this AiiDA archive on renkulab.io (https://renkulab.io/)	14.0 GiB	AiiDA export file containing calculations for Bi2Se3 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

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Keywords