High-throughput magnetic co-doping and design of exchange interactions in topological insulators
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"id": "2330",
"updated": "2024-09-23T13:26:02.094756+00:00",
"metadata": {
"version": 2,
"contributors": [
{
"givennames": "Rubel",
"affiliations": [
"Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
],
"familyname": "Mozumder"
},
{
"givennames": "Johannes",
"affiliations": [
"Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
],
"familyname": "Wasmer"
},
{
"givennames": "David",
"affiliations": [
"Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
],
"familyname": "Antognini Silva"
},
{
"givennames": "Stefan",
"affiliations": [
"Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
],
"familyname": "Bl\u00fcgel"
},
{
"givennames": "Philipp",
"affiliations": [
"Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany",
"Institute for Theoretical Physics and Astrophysics, University of W\u00fcrzburg, 97074 W\u00fcrzburg, Germany"
],
"email": "philipp.ruessmann@uni-wuerzburg.de",
"familyname": "R\u00fc\u00dfmann"
}
],
"title": "High-throughput magnetic co-doping and design of exchange interactions in topological insulators",
"_oai": {
"id": "oai:materialscloud.org:2330"
},
"keywords": [
"DFT",
"topological materials",
"topological insulator",
"quantum anomalous Hall",
"magnetic doping",
"co-doping",
"JuKKR"
],
"publication_date": "Sep 23, 2024, 15:26:02",
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"key": "Jij_table_Bi2Se3.csv",
"description": "Extracted table of Jij values in Bi2Se3",
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"description": "Jupyter notebook containing data analysis and plotting of the Bi2Te3 results of this work",
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"key": "data_analysis_Bi2Se3.ipynb",
"description": "Jupyter notebook containing data analysis and plotting of the Bi2Se3 results of this work",
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{
"key": "Tcs_Bi2Se3.txt",
"description": "Calculated mean field Tc values for magnetic dopants in Bi2Se3",
"checksum": "md5:b1aef8401be53d5e6a47a9f706ca2127",
"size": 10011
},
{
"key": "Tcs_Bi2Te3.txt",
"description": "Calculated mean field Tc values for magnetic dopants in Bi2Te3",
"checksum": "md5:1c8a734b01a5b6c2aa18e95a0e2ddc49",
"size": 10047
},
{
"key": "export_all.aiida",
"description": "AiiDA export file containing calculations for Bi2Te3 of this dataset",
"checksum": "md5:a0420830661cdf8aad769abb5a179766",
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"key": "export_DOS.aiida",
"description": "AiiDA export file containing DOS calculations for single impurities in Bi2Te3",
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"key": "export_k_convergence.aiida",
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"key": "Bi2Te3.cif",
"description": "Basic host crystal structure of Bi2Te3",
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{
"key": "Bi2Te3_structure_low_res.png",
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{
"key": "requirements.txt",
"description": "Python environment used in data creation and analysis",
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],
"references": [
{
"comment": "Preprint where the data is discussed",
"doi": "10.48550/arXiv.2407.04413",
"citation": "R. Mozumder, J. Wasmer, D. Antognini Silva, S. Bl\u00fcgel, and P. R\u00fc\u00dfmann, arXiv.2407.04413 (2024)",
"url": "https://doi.org/10.48550/arXiv.2407.04413",
"type": "Preprint"
},
{
"comment": "Source code for the AiiDA-KKR plugin",
"doi": "10.5281/zenodo.3628251",
"citation": "P. R\u00fc\u00dfmann, F. Bertoldo, J. Br\u00f6der, J. Wasmer, R. Mozumder, J. Chico, and S. Bl\u00fcgel, Zenodo (2021)",
"url": "https://github.com/JuDFTteam/aiida-kkr",
"type": "Software"
},
{
"comment": "AiiDA-KKR method paper",
"doi": "10.1038/s41524-020-00482-5",
"citation": "P. R\u00fc\u00dfmann, F. Bertoldo, and S. Bl\u00fcgel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. npj Comput Mater 7, 13 (2021)",
"type": "Journal reference"
},
{
"comment": "Source code of the JuKKR code",
"doi": "10.5281/zenodo.7284739",
"citation": "The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)",
"url": "https://jukkr.fz-juelich.de",
"type": "Software"
}
],
"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) Bi\u2082Te\u2083 and Bi\u2082Se\u2083. 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. \nWe 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.",
"status": "published",
"license": "Creative Commons Attribution 4.0 International",
"conceptrecid": "2204",
"is_last": true,
"mcid": "2024.141",
"edited_by": 98,
"id": "2330",
"owner": 95,
"license_addendum": null,
"doi": "10.24435/materialscloud:b7-6k"
},
"revision": 13,
"created": "2024-09-12T10:03:23.114097+00:00"
}