Eduárd Zsurka^1,2,3, Cheng Wang⁴, Julian Legendre³, Daniele Di Miceli³, Llorenç Serra^5,6, Detlev Grützmacher^1,2,7, Thomas L. Schmidt³, Philipp Rüßmann^4,8*, Kristof Moors^1,2

1 Peter Grünberg Institute (PGI-9), Forschungszentrum Jülich, 52425 Jülich, Germany

2 JARA-Fundamentals of Future Information Technology, Jülich-Aachen Research Alliance, Forschungszentrum Jülich and RWTH Aachen University, 52425 Jülich, Germany

3 Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg

4 Peter Grünberg Institute (PGI-1), Forschungszentrum Jülich, 52425 Jülich, Germany

5 Institute for Cross-Disciplinary Physics and Complex Systems IFISC (CSIC-UIB), E-07122 Palma, Spain

6 Department of Physics, University of the Balearic Islands, E-07122 Palma, Spain

7 JARA-FIT Institute: Green IT, Jülich-Aachen Research Alliance, Forschungszentrum Jülich and RWTH Aachen University, 52425 Jülich, Germany

8 Institute for Theoretical Physics and Astrophysics, University of Würzburg, 97074 Würzburg, Germany

* Corresponding authors emails: p.ruessmann@fz-juelich.de

DOI10.24435/materialscloud:mx-bn [version v1]

Publication date: Jul 05, 2024

How to cite this record

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 2024.106 (2024), https://doi.org/10.24435/materialscloud:mx-bn

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.

Materials Cloud sections using this data

Files

File name	Size	Description
README.md MD5md5:0664106485de9fcd8a34562150ebce23	2.1 KiB	Description of the dataset
DFT_plots_paper.ipynb MD5md5:c63b5d8a255fa5d78c4a10217ba4274d	856.4 KiB	Plotting scripts for DFT part
requirements_DFT_AiiDA.txt MD5md5:ba62ccd489b84e11a2b3c920eb9943c9	5.2 KiB	Requirements file for Python environment used in DFT part
export_DFT.aiida MD5md5:31b60118aaa0ca8ab6aa3eebbbb4de72 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	4.2 GiB	AiiDA export file containing the DFT data
fit_ab_initio.zip MD5md5:edd1929c3ebf8bdd7fe8c983d8f90922	8.7 MiB	Fitting of DFT data

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

DFT topological insulator tight-binding k.p low energy model effective Hamiltonian