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

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{
  "updated": "2024-09-23T13:26:02.094756+00:00", 
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    "keywords": [
      "DFT", 
      "topological materials", 
      "topological insulator", 
      "quantum anomalous Hall", 
      "magnetic doping", 
      "co-doping", 
      "JuKKR"
    ], 
    "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.", 
    "contributors": [
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
        ], 
        "givennames": "Rubel", 
        "familyname": "Mozumder"
      }, 
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
        ], 
        "givennames": "Johannes", 
        "familyname": "Wasmer"
      }, 
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
        ], 
        "givennames": "David", 
        "familyname": "Antognini Silva"
      }, 
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
        ], 
        "givennames": "Stefan", 
        "familyname": "Bl\u00fcgel"
      }, 
      {
        "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"
        ], 
        "givennames": "Philipp", 
        "email": "philipp.ruessmann@uni-wuerzburg.de", 
        "familyname": "R\u00fc\u00dfmann"
      }
    ], 
    "edited_by": 98, 
    "owner": 95, 
    "doi": "10.24435/materialscloud:b7-6k", 
    "title": "High-throughput magnetic co-doping and design of exchange interactions in topological insulators", 
    "license": "Creative Commons Attribution 4.0 International", 
    "mcid": "2024.141", 
    "id": "2330", 
    "conceptrecid": "2204", 
    "status": "published", 
    "publication_date": "Sep 23, 2024, 15:26:02", 
    "license_addendum": null, 
    "references": [
      {
        "comment": "Preprint where the data is discussed", 
        "type": "Preprint", 
        "url": "https://doi.org/10.48550/arXiv.2407.04413", 
        "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)"
      }, 
      {
        "comment": "Source code for the AiiDA-KKR plugin", 
        "type": "Software", 
        "url": "https://github.com/JuDFTteam/aiida-kkr", 
        "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)"
      }, 
      {
        "comment": "AiiDA-KKR method paper", 
        "type": "Journal reference", 
        "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)"
      }, 
      {
        "comment": "Source code of the JuKKR code", 
        "type": "Software", 
        "url": "https://jukkr.fz-juelich.de", 
        "doi": "10.5281/zenodo.7284739", 
        "citation": "The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)"
      }
    ]
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  "id": "2330", 
  "revision": 13, 
  "created": "2024-09-12T10:03:23.114097+00:00"
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