{"id":15495,"identifier":"JUELICH-DATA/EDREBI","persistentUrl":"https://doi.org/10.26165/JUELICH-DATA/EDREBI","protocol":"doi","authority":"10.26165","publisher":"Jülich DATA","publicationDate":"2024-07-05","storageIdentifier":"s3://10.26165/JUELICH-DATA/EDREBI","datasetVersion":{"id":543,"datasetId":15495,"datasetPersistentId":"doi:10.26165/JUELICH-DATA/EDREBI","storageIdentifier":"s3://10.26165/JUELICH-DATA/EDREBI","versionNumber":1,"versionMinorNumber":0,"versionState":"RELEASED","lastUpdateTime":"2024-07-05T08:13:39Z","releaseTime":"2024-07-05T08:13:39Z","createTime":"2024-07-05T08:13:05Z","license":"CC0","termsOfUse":"CC0 Waiver","fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructures"},{"typeName":"author","multiple":true,"typeClass":"compound","value":[{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Zsurka, Eduárd"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-9 / JARA-FIT / Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Wang, Cheng"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-1"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Legendre, Julian"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Di Miceli, Daniele"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Serra, Llorenç"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"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"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Grützmacher, Detlev"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-9 / JARA-FIT"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Schmidt, Thomas L."},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Rüßmann, Philipp"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-1 /  Institute for Theoretical Physics and Astrophysics, University of Würzburg, 97074 Würzburg, Germany"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Moors, Kristof"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-9 / JARA-FIT"}}]},{"typeName":"datasetContact","multiple":true,"typeClass":"compound","value":[{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Rüßmann, Philipp"},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-1"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"p.ruessmann@fz-juelich.de"}}]},{"typeName":"dsDescription","multiple":true,"typeClass":"compound","value":[{"dsDescriptionValue":{"typeName":"dsDescriptionValue","multiple":false,"typeClass":"primitive","value":"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."}}]},{"typeName":"subject","multiple":true,"typeClass":"controlledVocabulary","value":["Physics"]},{"typeName":"keyword","multiple":true,"typeClass":"compound","value":[{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"DFT"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"topological insulators"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"tight-binding"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"k.p low energy model"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"effective Hamiltonian"}}]},{"typeName":"publication","multiple":true,"typeClass":"compound","value":[{"publicationCitation":{"typeName":"publicationCitation","multiple":false,"typeClass":"primitive","value":"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)"},"publicationIDType":{"typeName":"publicationIDType","multiple":false,"typeClass":"controlledVocabulary","value":"doi"},"publicationIDNumber":{"typeName":"publicationIDNumber","multiple":false,"typeClass":"primitive","value":"10.24435/materialscloud:mx-bn"},"publicationURL":{"typeName":"publicationURL","multiple":false,"typeClass":"primitive","value":"https://doi.org/10.24435/materialscloud:mx-bn"}}]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Rüßmann, Philipp"},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2024-07-05"}]},"fzj":{"displayName":"FZJ Metadata","fields":[{"typeName":"institute","multiple":true,"typeClass":"controlledVocabulary","value":["PGI-1","PGI-9"]},{"typeName":"pof4","multiple":true,"typeClass":"controlledVocabulary","value":["Topological Matter (POF4-5211)"]}]}},"files":[],"citation":"Zsurka, Eduárd; Wang, Cheng; Legendre, Julian; Di Miceli, Daniele; Serra, Llorenç; Grützmacher, Detlev; Schmidt, Thomas L.; Rüßmann, Philipp; Moors, Kristof, 2024, \"Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructures\", https://doi.org/10.26165/JUELICH-DATA/EDREBI, Jülich DATA, V1"}}