Low-energy modeling of three-dimensional topological insulator nanostructures


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{
  "revision": 12, 
  "id": "2129", 
  "created": "2024-04-02T14:51:32.569479+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:mx-bn", 
    "status": "published", 
    "title": "Low-energy modeling of three-dimensional topological insulator nanostructures", 
    "mcid": "2024.106", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Description of the dataset", 
        "key": "README.md", 
        "size": 2119, 
        "checksum": "md5:0664106485de9fcd8a34562150ebce23"
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      {
        "description": "Plotting scripts for DFT part", 
        "key": "DFT_plots_paper.ipynb", 
        "size": 876946, 
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      {
        "description": "Requirements file for Python environment used in DFT part", 
        "key": "requirements_DFT_AiiDA.txt", 
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      {
        "description": "AiiDA export file containing the DFT data", 
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        "checksum": "md5:31b60118aaa0ca8ab6aa3eebbbb4de72"
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      {
        "description": "Fitting of DFT data", 
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    "owner": 95, 
    "_oai": {
      "id": "oai:materialscloud.org:2129"
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    "keywords": [
      "DFT", 
      "topological insulator", 
      "tight-binding", 
      "k.p low energy model", 
      "effective Hamiltonian"
    ], 
    "conceptrecid": "2128", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevMaterials.8.084204", 
        "url": "https://doi.org/10.1103/PhysRevMaterials.8.084204", 
        "comment": "Paper where the data is discussed", 
        "citation": "Edu\u00e1rd Zsurka, Cheng Wang, Julian Legendre, Daniele Di Miceli, Lloren\u00e7 Serra, Detlev Gr\u00fctzmacher, Thomas L. Schmidt, Philipp R\u00fc\u00dfmann, and Kristof Moors, Low-energy modeling of three-dimensional topological insulator nanostructures, Phys. Rev. Materials 8, 084204 (2024)"
      }, 
      {
        "type": "Preprint", 
        "doi": "10.48550/arXiv.2404.13959", 
        "url": "https://doi.org/10.48550/arXiv.2404.13959", 
        "comment": "Paper where the data is discussed", 
        "citation": "E. Zsurka, C. Wang, J. Legendre, D. Di Miceli, L. Serra, D. Gr\u00fctzmacher, T. L. Schmidt, P R\u00fc\u00dfmann, and K. Moors, arXiv:2404.13959 (2024)."
      }, 
      {
        "type": "Software", 
        "doi": "10.5281/zenodo.7284739", 
        "url": "", 
        "comment": "Source code of the JuKKR code", 
        "citation": "The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)"
      }, 
      {
        "type": "Software", 
        "doi": "10.5281/zenodo.3628251", 
        "comment": "Source code for the AiiDA-KKR plugin", 
        "citation": "P. R\u00fc\u00dfmann, F. Bertoldo, J. Br\u00f6der, J. Wasmer, R. Mozumder, J. Chico, and S. Bl\u00fcgel, Zenodo (2021)"
      }, 
      {
        "type": "Journal reference", 
        "doi": "10.1038/s41524-020-00482-5", 
        "comment": "AiiDA-KKR method paper", 
        "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)"
      }
    ], 
    "publication_date": "Jul 05, 2024, 10:28:21", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2129", 
    "description": "We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band k\u00b7p bulk model Hamiltonian for the Bi\u2082Se\u2083 family of topological insulators, we derive new parameter sets for Bi\u2082Se\u2083, Bi\u2082Te\u2083 and Sb\u2082Te\u2083. We consider a fitting strategy applied to ab initio band structures around the \u0393 point that ensures a quantitatively accurate description of the low-energy bulk and surface states, while avoiding the appearance of unphysical low-energy states at higher momenta, something that is not guaranteed by the commonly considered perturbative approach. We analyze  the effects that arise in the low-energy spectrum of topological surface states due to band anisotropy and electron-hole asymmetry, yielding Dirac surface states that naturally localize on different side facets. In the thin-film limit, when surface states hybridize through the bulk, we resort to a thin-film model and derive thickness-dependent model parameters from ab initio calculations that show good agreement with experimentally resolved band structures, unlike the bulk model that neglects relevant many-body effects in this regime. Our versatile modeling approach offers a reliable starting point for accurate simulations of realistic topological material-based nanoelectronic devices.\nThis dataset contains the data used in the corresponding publication.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institute (PGI-9), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany", 
          "JARA-Fundamentals of Future Information Technology, J\u00fclich-Aachen Research Alliance, Forschungszentrum J\u00fclich and RWTH Aachen University, 52425 J\u00fclich, Germany", 
          "Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"
        ], 
        "familyname": "Zsurka", 
        "givennames": "Edu\u00e1rd"
      }, 
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institute (PGI-1), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany"
        ], 
        "familyname": "Wang", 
        "givennames": "Cheng"
      }, 
      {
        "affiliations": [
          "Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"
        ], 
        "familyname": "Legendre", 
        "givennames": "Julian"
      }, 
      {
        "affiliations": [
          "Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"
        ], 
        "familyname": "Di Miceli", 
        "givennames": "Daniele"
      }, 
      {
        "affiliations": [
          "Institute for Cross-Disciplinary Physics and Complex Systems IFISC (CSIC-UIB), E-07122 Palma, Spain", 
          "Department of Physics, University of the Balearic Islands, E-07122 Palma, Spain"
        ], 
        "familyname": "Serra", 
        "givennames": "Lloren\u00e7"
      }, 
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institute (PGI-9), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany", 
          "JARA-Fundamentals of Future Information Technology, J\u00fclich-Aachen Research Alliance, Forschungszentrum J\u00fclich and RWTH Aachen University, 52425 J\u00fclich, Germany", 
          "JARA-FIT Institute: Green IT, J\u00fclich-Aachen Research Alliance, Forschungszentrum J\u00fclich and RWTH Aachen University, 52425 J\u00fclich, Germany"
        ], 
        "familyname": "Gr\u00fctzmacher", 
        "givennames": "Detlev"
      }, 
      {
        "affiliations": [
          "Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"
        ], 
        "familyname": "Schmidt", 
        "givennames": "Thomas L."
      }, 
      {
        "email": "p.ruessmann@fz-juelich.de", 
        "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", 
        "givennames": "Philipp"
      }, 
      {
        "affiliations": [
          "Peter Gr\u00fcnberg Institute (PGI-9), Forschungszentrum J\u00fclich, 52425 J\u00fclich, Germany", 
          "JARA-Fundamentals of Future Information Technology, J\u00fclich-Aachen Research Alliance, Forschungszentrum J\u00fclich and RWTH Aachen University, 52425 J\u00fclich, Germany"
        ], 
        "familyname": "Moors", 
        "givennames": "Kristof"
      }
    ], 
    "edited_by": 95
  }, 
  "updated": "2024-09-11T13:30:01.290630+00:00"
}