{"@context":"http://schema.org","@type":"Dataset","@id":"https://doi.org/10.26165/JUELICH-DATA/EDREBI","identifier":"https://doi.org/10.26165/JUELICH-DATA/EDREBI","name":"Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructures","creator":[{"name":"Zsurka, Eduárd","affiliation":"PGI-9 / JARA-FIT / Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"},{"name":"Wang, Cheng","affiliation":"PGI-1"},{"name":"Legendre, Julian","affiliation":"Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"},{"name":"Di Miceli, Daniele","affiliation":"Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"},{"name":"Serra, Llorenç","affiliation":"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"},{"name":"Grützmacher, Detlev","affiliation":"PGI-9 / JARA-FIT"},{"name":"Schmidt, Thomas L.","affiliation":"Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"},{"name":"Rüßmann, Philipp","affiliation":"PGI-1 /  Institute for Theoretical Physics and Astrophysics, University of Würzburg, 97074 Würzburg, Germany"},{"name":"Moors, Kristof","affiliation":"PGI-9 / JARA-FIT"}],"author":[{"name":"Zsurka, Eduárd","affiliation":"PGI-9 / JARA-FIT / Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"},{"name":"Wang, Cheng","affiliation":"PGI-1"},{"name":"Legendre, Julian","affiliation":"Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"},{"name":"Di Miceli, Daniele","affiliation":"Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"},{"name":"Serra, Llorenç","affiliation":"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"},{"name":"Grützmacher, Detlev","affiliation":"PGI-9 / JARA-FIT"},{"name":"Schmidt, Thomas L.","affiliation":"Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"},{"name":"Rüßmann, Philipp","affiliation":"PGI-1 /  Institute for Theoretical Physics and Astrophysics, University of Würzburg, 97074 Würzburg, Germany"},{"name":"Moors, Kristof","affiliation":"PGI-9 / JARA-FIT"}],"datePublished":"2024-07-05","dateModified":"2024-07-05","version":"1","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·p bulk model Hamiltonian for the Bi₂Se₃ family of topological insulators, we derive new parameter sets for Bi₂Se₃, Bi₂Te₃ and Sb₂Te₃. We consider a fitting strategy applied to ab initio band structures around the Γ 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. This dataset contains the data used in the corresponding publication."],"keywords":["Physics","DFT","topological insulators","tight-binding","k.p low energy model","effective Hamiltonian"],"citation":[{"@type":"CreativeWork","text":"Eduárd Zsurka, Cheng Wang, Julian Legendre, Daniele Di Miceli, Llorenç Serra, Detlev Grützmacher, Thomas L. Schmidt, Philipp Rüßmann, Kristof Moors, Low-energy modeling of three-dimensional topological insulator nanostructures, Materials Cloud Archive 2024.X (2024)","@id":"https://doi.org/10.24435/materialscloud:mx-bn","identifier":"https://doi.org/10.24435/materialscloud:mx-bn"}],"license":{"@type":"Dataset","text":"CC0","url":"https://creativecommons.org/publicdomain/zero/1.0/"},"includedInDataCatalog":{"@type":"DataCatalog","name":"Jülich DATA","url":"https://data.fz-juelich.de"},"publisher":{"@type":"Organization","name":"Jülich DATA"},"provider":{"@type":"Organization","name":"Jülich DATA"}}