Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructuresdoi:10.26165/JUELICH-DATA/EDREBIJülich DATA2024-07-051Zsurka, 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, V1Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructuresdoi:10.26165/JUELICH-DATA/EDREBIZsurka, EduárdWang, ChengLegendre, JulianDi Miceli, DanieleSerra, LlorençGrützmacher, DetlevSchmidt, Thomas L.Rüßmann, PhilippMoors, KristofJülich DATARüßmann, PhilippRüßmann, Philipp2024-07-05PhysicsDFTtopological insulatorstight-bindingk.p low energy modeleffective HamiltonianWe 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.CC0 Waiver10.24435/materialscloud:mx-bnEduárd 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)