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{
"metadata": {
"edited_by": 95,
"owner": 95,
"_oai": {
"id": "oai:materialscloud.org: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.",
"mcid": "2024.106",
"id": "2129",
"license": "Creative Commons Attribution 4.0 International",
"license_addendum": null,
"references": [
{
"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": "Journal reference",
"url": "https://doi.org/10.1103/PhysRevMaterials.8.084204",
"comment": "Paper where the data is discussed",
"doi": "10.1103/PhysRevMaterials.8.084204"
},
{
"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": "Preprint",
"url": "https://doi.org/10.48550/arXiv.2404.13959",
"comment": "Paper where the data is discussed",
"doi": "10.48550/arXiv.2404.13959"
},
{
"citation": "The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)",
"type": "Software",
"url": "",
"comment": "Source code of the JuKKR code",
"doi": "10.5281/zenodo.7284739"
},
{
"citation": "P. R\u00fc\u00dfmann, F. Bertoldo, J. Br\u00f6der, J. Wasmer, R. Mozumder, J. Chico, and S. Bl\u00fcgel, Zenodo (2021)",
"type": "Software",
"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"
}
],
"doi": "10.24435/materialscloud:mx-bn",
"keywords": [
"DFT",
"topological insulator",
"tight-binding",
"k.p low energy model",
"effective Hamiltonian"
],
"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."
},
{
"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": "p.ruessmann@fz-juelich.de",
"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"
}
],
"conceptrecid": "2128",
"version": 1,
"publication_date": "Jul 05, 2024, 10:28:21",
"is_last": true,
"status": "published",
"_files": [
{
"size": 2119,
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"description": "Description of the dataset",
"key": "README.md"
},
{
"size": 876946,
"checksum": "md5:c63b5d8a255fa5d78c4a10217ba4274d",
"description": "Plotting scripts for DFT part",
"key": "DFT_plots_paper.ipynb"
},
{
"size": 5280,
"checksum": "md5:ba62ccd489b84e11a2b3c920eb9943c9",
"description": "Requirements file for Python environment used in DFT part",
"key": "requirements_DFT_AiiDA.txt"
},
{
"size": 4562105514,
"checksum": "md5:31b60118aaa0ca8ab6aa3eebbbb4de72",
"description": "AiiDA export file containing the DFT data",
"key": "export_DFT.aiida"
},
{
"size": 9148040,
"checksum": "md5:edd1929c3ebf8bdd7fe8c983d8f90922",
"description": "Fitting of DFT data",
"key": "fit_ab_initio.zip"
}
],
"title": "Low-energy modeling of three-dimensional topological insulator nanostructures"
},
"id": "2129",
"updated": "2024-09-11T13:30:01.290630+00:00",
"created": "2024-04-02T14:51:32.569479+00:00",
"revision": 12
}