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Low-energy modeling of three-dimensional topological insulator nanostructures

Eduárd Zsurka1,2,3, Cheng Wang4, Julian Legendre3, Daniele Di Miceli3, Llorenç Serra5,6, Detlev Grützmacher1,2,7, Thomas L. Schmidt3, Philipp Rüßmann4,8*, Kristof Moors1,2

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


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.

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File name Size Description
2.1 KiB Description of the dataset
856.4 KiB Plotting scripts for DFT part
5.2 KiB Requirements file for Python environment used in DFT part
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
4.2 GiB AiiDA export file containing the DFT data
8.7 MiB Fitting of DFT data


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

Preprint (Paper where the data is discussed)
Software (Source code of the JuKKR code)
The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022) doi:10.5281/zenodo.7284739
Software (Source code for the AiiDA-KKR plugin)
P. Rüßmann, F. Bertoldo, J. Bröder, J. Wasmer, R. Mozumder, J. Chico, and S. Blügel, Zenodo (2021) doi:10.5281/zenodo.3628251
Journal reference (AiiDA-KKR method paper)
P. Rüßmann, F. Bertoldo, and S. Blügel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. npj Comput Mater 7, 13 (2021) doi:10.1038/s41524-020-00482-5


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

Version history:

2024.106 (version v1) [This version] Jul 05, 2024 DOI10.24435/materialscloud:mx-bn