The JuDiT database of impurities embedded into a Topological Insulator

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{
  "metadata": {
    "is_last": false, 
    "version": 1, 
    "title": "The JuDiT database of impurities embedded into a Topological Insulator", 
    "keywords": [
      "density functional theory", 
      "KKR", 
      "Topological Insulator", 
      "impurity", 
      "JuDiT", 
      "Quantum anomalous Hall insulator", 
      "impurity properties", 
      "impurities", 
      "impurity density of states", 
      "aiida-kkr", 
      "ML4Q", 
      "VITI", 
      "MAX"
    ], 
    "description": "We present JuDiT (J\u00fclich Database of impurities embedded into a Topological insulator) which collects first principles calculation of impurities embedded into the prototypical topological insulator Sb2Te3. The density functional calculations of this work were performed with the JuKKR package [1], which allows to embed translational invariance breaking impurities into crystalline host system based on the Korringa-Kohn-Rostoker Green function method, and were performed with the AiiDA-KKR package [2]. Our database collects, among others,  predicted impurity properties like charge doping introduced by the defects, magnetic moments of the impurities and impurity density of states calculations. We include calculations for the intrinsic Fermi level in the middle of the bulk band gap as well as for shifted Fermi level into valence and conduction band which models different experimental conditions. The impurities were embedded into different layers throughout a 6 quintuple layer thick film which allows to investigate the effect of the topological surface state (localized at the surface) on impurity properties. The JuDiT database allows to uncover chemical trends in impurity properties and can help optimizing the next generation of topological materials.\r\n\r\n[1] https://jukkr.fz-juelich.de and www.judft.de\r\n[2] https://github.com/JuDFTteam/aiida-kkr", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "http://arxiv.org/abs/2003.08315", 
        "type": "Preprint", 
        "citation": "P. R\u00fc\u00dfmann, F. Bertoldo, S. Bl\u00fcgel,  arXiv:2003.08315 [cond-mat.mtrl-sci] (2020)", 
        "comment": "Paper describing the AiiDA-KKR plugin and the JuDiT database", 
        "doi": ""
      }, 
      {
        "url": "https://jukkr.fz-juelich.de", 
        "type": "Software", 
        "citation": "JuKKR - the KKR codes from J\u00fclich", 
        "comment": "Reference for the JuKKR codes that implement the Korringa-Kohn-Rostoker Green function method", 
        "doi": ""
      }, 
      {
        "url": "http://www.judft.de", 
        "type": "Website", 
        "citation": "JuDFT website", 
        "comment": "Electronic structure codes developed at the Forschungszentum J\u00fclich", 
        "doi": ""
      }, 
      {
        "url": "https://github.com/JuDFTteam/aiida-kkr", 
        "type": "Software", 
        "citation": "AiiDA-KKR source code", 
        "comment": "Source code of the AiiDA-KKR plugin", 
        "doi": "10.5281/zenodo.3628251"
      }
    ], 
    "doi": "10.24435/materialscloud:2020.0030/v1", 
    "conceptrecid": "348", 
    "publication_date": "Mar 25, 2020, 00:00:00", 
    "edited_by": 98, 
    "_oai": {
      "id": "oai:materialscloud.org:349"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institut and Institute for Advanced Simulation, Forschungszentrum J\u00fclich and JARA, D-52425 J\u00fclich, Germany"
        ], 
        "email": "p.ruessmann@fz-juelich.de", 
        "familyname": "R\u00fc\u00dfmann", 
        "givennames": "Philipp"
      }, 
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institut and Institute for Advanced Simulation, Forschungszentrum J\u00fclich and JARA, D-52425 J\u00fclich, Germany"
        ], 
        "familyname": "Bertoldo", 
        "givennames": "Fabian"
      }, 
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institut and Institute for Advanced Simulation, Forschungszentrum J\u00fclich and JARA, D-52425 J\u00fclich, Germany"
        ], 
        "familyname": "Bl\u00fcgel", 
        "givennames": "Stefan"
      }
    ], 
    "owner": 95, 
    "license_addendum": "", 
    "mcid": "2020.0030/v1", 
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        "description": "density of states calculations of the impurities embedded into Sb2Te3", 
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        "description": "self-consistent impurity embedding calculations for a large number  impurities embedded into different layer of a 6QL film of Sb2Te3", 
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    "id": "349", 
    "status": "published"
  }, 
  "revision": 2, 
  "updated": "2020-08-14T13:40:35.560994+00:00", 
  "created": "2020-05-12T13:53:50.466561+00:00", 
  "id": "349"
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