Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructures

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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

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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.
Subject	Physics
Keyword	DFT, topological insulators, tight-binding, k.p low energy model, effective Hamiltonian
Related Publication	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) doi: 10.24435/materialscloud:mx-bn
Institute	PGI-1; PGI-9


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Dataset Persistent ID	doi:10.26165/JUELICH-DATA/EDREBI
Publication Date	2024-07-05
Title	Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructures
Author	Zsurka, Eduárd (PGI-9 / JARA-FIT / Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg) Wang, Cheng (PGI-1) Legendre, Julian (Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg) Di Miceli, Daniele (Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg) Serra, Llorenç (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) Grützmacher, Detlev (PGI-9 / JARA-FIT) Schmidt, Thomas L. (Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg) Rüßmann, Philipp (PGI-1 / Institute for Theoretical Physics and Astrophysics, University of Würzburg, 97074 Würzburg, Germany) Moors, Kristof (PGI-9 / JARA-FIT)
Contact	Use email button above to contact. Rüßmann, Philipp (PGI-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.
Subject	Physics
Keyword	DFT topological insulators tight-binding k.p low energy model effective Hamiltonian
Related Publication	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) doi: 10.24435/materialscloud:mx-bn https://doi.org/10.24435/materialscloud:mx-bn
Depositor	Rüßmann, Philipp
Deposit Date	2024-07-05

FZJ Metadata

Institute	PGI-1; PGI-9
PoF IV topic	Topological Matter (POF4-5211)

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