{"dcterms:modified":"2024-07-05","dcterms:creator":"A Dataverse Instance","@type":"ore:ResourceMap","@id":"https://data.fz-juelich.de/api/datasets/export?exporter=OAI_ORE&persistentId=doi:10.26165/JUELICH-DATA/EDREBI","ore:describes":{"Title":"Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructures","fzj:Institute":["PGI-1","PGI-9"],"fzj:PoF IV topic":"Topological Matter (POF4-5211)","Author":[{"author:Name":"Zsurka, Eduárd","author:Affiliation":"PGI-9 / JARA-FIT / Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"},{"author:Name":"Wang, Cheng","author:Affiliation":"PGI-1"},{"author:Name":"Legendre, Julian","author:Affiliation":"Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"},{"author:Name":"Di Miceli, Daniele","author:Affiliation":"Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"},{"author:Name":"Serra, Llorenç","author: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"},{"author:Name":"Grützmacher, Detlev","author:Affiliation":"PGI-9 / JARA-FIT"},{"author:Name":"Schmidt, Thomas L.","author:Affiliation":"Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"},{"author:Name":"Rüßmann, Philipp","author:Affiliation":"PGI-1 /  Institute for Theoretical Physics and Astrophysics, University of Würzburg, 97074 Würzburg, Germany"},{"author:Name":"Moors, Kristof","author:Affiliation":"PGI-9 / JARA-FIT"}],"citation:Contact":{"datasetContact:Name":"Rüßmann, Philipp","datasetContact:Affiliation":"PGI-1","datasetContact:E-mail":"p.ruessmann@fz-juelich.de"},"citation:Description":{"dsDescription:Text":"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.\r\nThis dataset contains the data used in the corresponding publication."},"Subject":"Physics","citation:Keyword":[{"keyword:Term":"DFT"},{"keyword:Term":"topological insulators"},{"keyword:Term":"tight-binding"},{"keyword:Term":"k.p low energy model"},{"keyword:Term":"effective Hamiltonian"}],"Related Publication":{"Citation":"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 Type":"doi","ID Number":"10.24435/materialscloud:mx-bn","URL":"https://doi.org/10.24435/materialscloud:mx-bn"},"citation:Depositor":"Rüßmann, Philipp","Deposit Date":"2024-07-05","@id":"doi:10.26165/JUELICH-DATA/EDREBI","@type":["ore:Aggregation","schema:Dataset"],"schema:version":"1.0","schema:datePublished":"2024-07-05","schema:name":"Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructures","schema:dateModified":"2024-07-05 08:13:39.201","schema:license":"https://creativecommons.org/publicdomain/zero/1.0/","dvcore:fileTermsOfAccess":{"dvcore:fileRequestAccess":false},"schema:includedInDataCatalog":"Peter Grünberg Institute – Quantum Theory of Materials (PGI-1 / IAS-1)","ore:aggregates":[],"schema:hasPart":[]},"@context":{"Author":"http://purl.org/dc/terms/creator","Citation":"http://purl.org/dc/terms/bibliographicCitation","Deposit Date":"http://purl.org/dc/terms/dateSubmitted","ID Number":"http://purl.org/spar/datacite/ResourceIdentifier","ID Type":"http://purl.org/spar/datacite/ResourceIdentifierScheme","Related Publication":"http://purl.org/dc/terms/isReferencedBy","Subject":"http://purl.org/dc/terms/subject","Title":"http://purl.org/dc/terms/title","URL":"https://schema.org/distribution","author":"https://dataverse.org/schema/citation/author#","citation":"https://dataverse.org/schema/citation/","datasetContact":"https://dataverse.org/schema/citation/datasetContact#","dcterms":"http://purl.org/dc/terms/","dsDescription":"https://dataverse.org/schema/citation/dsDescription#","dvcore":"https://dataverse.org/schema/core#","fzj":"https://jugit.fz-juelich.de/fdm/schemas","keyword":"https://dataverse.org/schema/citation/keyword#","ore":"http://www.openarchives.org/ore/terms/","schema":"http://schema.org/"}}