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Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory

Philipp Rüßmann1,2*, Xian-Kui Wei3, Abdur Rehman Jalil4, Yoichi Ando5, Detlev Grützmacher4, Stefan Blügel2, Joachim Mayer3,6

1 Institute of Theoretical Physics and Astrophysics, University of Würzburg, D-97074, Germany

2 Peter Grünberg Institut and Institute for Advanced Simulation (PGI-1/IAS-1), Forschungszentrum Jülich and JARA, D-52425 Jülich

3 Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons and Peter Grünberg Institute, Forschungszentrum Jülich GmbH, D-52425 Jülich, Germany

4 Peter Grünberg Institut and JARA-FIT, Forschungszentrum Jülich GmbH, D-52425 Jülich, Germany

5 Physics Institute II, University of Cologne, Zülpicher Str. 77, D-50937 Köln, Germany

6 Gemeinschaftslabor für Elektronenmikroskopie (GFE) RWTH Aachen, Ahornstraße 55, D-52074 Aachen, Germany

* Corresponding authors emails:
DOI10.24435/materialscloud:ky-mp [version v1]

Publication date: Apr 05, 2023

How to cite this record

Philipp Rüßmann, Xian-Kui Wei, Abdur Rehman Jalil, Yoichi Ando, Detlev Grützmacher, Stefan Blügel, Joachim Mayer, Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory, Materials Cloud Archive 2023.56 (2023),


Materials that can host Majorana zero modes gained a lot of attention in recent years due to the possibility to engineer topologically protected quantum computing platforms. Promising candidates are heterostructures of topological insulators and superconductors. Here we present density-functional-theory-based calculations for Pd-doped Bi₂Te₃ and Pd(Bi,Te)x (x=1,2) in order to shed light on the superconducting properties in the self-formed superconducting phase when Pd is deposited on top of the topological insulator Bi₂Te₃. This dataset accompanies a joint experiment/theory publication and publishes the related density functional theory calculations for: - relaxed geometries for Pd intercalation in the Bi₂Te₃ vdW gap - electronic structure of PdTe and PdTe₂ compared to alloy phases of Pd(Bi,Te) and Pd(Bi,Te)₂, collectively referred to as "xPBT" - calculations for the superconducting state of xPBT phases within the Kohn-Sham Bogoliubov-de Gennes method

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File name Size Description
Open this AiiDA archive on (
44.6 MiB AiiDA export file for superconducting xPBT
169.0 KiB Jupyter notebooks used for data analysis and plotting of superconducting xPBT
Open this AiiDA archive on (
1.9 GiB AiiDA export file for FLEUR relaxation calculations
26.4 KiB Jupyter notebook for plotting and analysis of relaxed Pd-Bi2Te3


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External references

Preprint (Paper where the data is discussed)
X.-K. Wei, P. Rüßmann, A. R. Jalil, Y. Ando, D. Grützmacher, S. Blügel and J Mayer, in preparation (2023)
Website (Website for the JuKKR code used in this work)
Journal reference (Kohn-Sham Bogoliubov-de Gennes method paper for JuKKR)
Software (Source code of the JuKKR code)
Journal reference (AiiDA-KKR method paper)
Software (Source code for the AiiDA-KKR plugin)
Website (Website for the FLEUR code used in this work)
Software (Source code of the FLEUR code)
Journal reference (AiiDA-FLEUR method paper)
Software (Source code for the AiiDA-FLEUR plugin)


density-functional theory superconductivity topological materials Majorana

Version history:

2023.99 (version v2) Jun 22, 2023 DOI10.24435/materialscloud:4c-f0
2023.56 (version v1) [This version] Apr 05, 2023 DOI10.24435/materialscloud:ky-mp