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

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{
  "metadata": {
    "edited_by": 95, 
    "owner": 95, 
    "_oai": {
      "id": "oai:materialscloud.org:2205"
    }, 
    "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) Bi\u2082Te\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.", 
    "mcid": "2024.103", 
    "id": "2205", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "R. Mozumder, J. Wasmer, D. Antognini Silva, S. Bl\u00fcgel, and P. R\u00fc\u00dfmann, arXiv.2407.04413 (2024)", 
        "type": "Preprint", 
        "url": "https://doi.org/10.48550/arXiv.2407.04413", 
        "comment": "Preprint where the data is discussed", 
        "doi": "10.48550/arXiv.2407.04413"
      }, 
      {
        "citation": "P. R\u00fc\u00dfmann, F. Bertoldo, J. Br\u00f6der, J. Wasmer, R. Mozumder, J. Chico, and S. Bl\u00fcgel, Zenodo (2021)", 
        "type": "Software", 
        "url": "https://github.com/JuDFTteam/aiida-kkr", 
        "comment": "Source code for the AiiDA-KKR plugin", 
        "doi": "10.5281/zenodo.3628251"
      }, 
      {
        "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": "AiiDA-KKR method paper", 
        "doi": "10.1038/s41524-020-00482-5"
      }, 
      {
        "citation": "The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)", 
        "type": "Software", 
        "url": "https://jukkr.fz-juelich.de", 
        "comment": "Source code of the JuKKR code", 
        "doi": "10.5281/zenodo.7284739"
      }
    ], 
    "doi": "10.24435/materialscloud:c9-9x", 
    "keywords": [
      "DFT", 
      "topological materials", 
      "topological insulator", 
      "quantum anomalous Hall", 
      "magnetic doping", 
      "co-doping", 
      "JuKKR"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
        ], 
        "familyname": "Mozumder", 
        "givennames": "Rubel"
      }, 
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
        ], 
        "familyname": "Wasmer", 
        "givennames": "Johannes"
      }, 
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
        ], 
        "familyname": "Antognini Silva", 
        "givennames": "David"
      }, 
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
        ], 
        "familyname": "Bl\u00fcgel", 
        "givennames": "Stefan"
      }, 
      {
        "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"
        ], 
        "familyname": "R\u00fc\u00dfmann", 
        "email": "philipp.ruessmann@uni-wuerzburg.de", 
        "givennames": "Philipp"
      }
    ], 
    "conceptrecid": "2204", 
    "version": 1, 
    "publication_date": "Jul 04, 2024, 10:59:20", 
    "is_last": true, 
    "status": "published", 
    "_files": [
      {
        "size": 6263, 
        "checksum": "md5:4491939c4dceebd0f92f4c700bd4e5cb", 
        "description": "Description of the dataset", 
        "key": "README.md"
      }, 
      {
        "size": 422637, 
        "checksum": "md5:e73c49c9da7b0653f2de3e0e4466eaa4", 
        "description": "Extracted table of Jij values", 
        "key": "Jij_table.csv"
      }, 
      {
        "size": 1369707, 
        "checksum": "md5:fd52fd211f68ab207f929b570476c29c", 
        "description": "Jupyter notebook containing data analysis and plotting of the results of this work", 
        "key": "data_analysis.ipynb"
      }, 
      {
        "size": 46158024521, 
        "checksum": "md5:a0420830661cdf8aad769abb5a179766", 
        "description": "AiiDA export file containing all calculations of this dataset", 
        "key": "export_all.aiida"
      }, 
      {
        "size": 1539, 
        "checksum": "md5:f714130613532a4063571c361bc6dc46", 
        "description": "Basic host crystal structure of Bi2Te3", 
        "key": "Bi2Te3.cif"
      }, 
      {
        "size": 106059, 
        "checksum": "md5:6809195c59d44c3ad0fe1f41e7b0df7f", 
        "description": "Visualization of the host crystal structure", 
        "key": "Bi2Te3_structure_low_res.png"
      }, 
      {
        "size": 6809, 
        "checksum": "md5:dc508fbf3e879913a4f482ec2b6d658f", 
        "description": "Python environment used in data creation and analysis", 
        "key": "requirements.txt"
      }
    ], 
    "title": "High-throughput magnetic co-doping and design of exchange interactions in a topological insulator"
  }, 
  "id": "2205", 
  "updated": "2024-09-11T13:31:32.919309+00:00", 
  "created": "2024-06-04T14:29:49.917526+00:00", 
  "revision": 20
}