Philipp Rüßmann^1,2*, Xian-Kui Wei³, Abdur Rehman Jalil⁴, Yoichi Ando⁵, Detlev Grützmacher⁴, Stefan Blügel², Joachim Mayer^3,6

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: p.ruessmann@fz-juelich.de

DOI10.24435/materialscloud:4c-f0 [version v2]

Publication date: Jun 22, 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 2023.99 (2023), https://doi.org/10.24435/materialscloud:4c-f0

Description

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

Materials Cloud sections using this data

Files

File name	Size	Description
export_PdTe_11_12_KKR.aiida MD5md5:61eb190d4c8b5d4317f9b24f99601da0 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	44.6 MiB	AiiDA export file for superconducting xPBT
KKR-BdG_notebooks.zip MD5md5:183989a112ec26f77363dfecf03e7403	169.0 KiB	Jupyter notebooks used for data analysis and plotting of superconducting xPBT
fleur_relax_Pd_Bi2Te3.aiida MD5md5:d4e9a7fbb534fc53e88d6d1cf2765458 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	2.5 GiB	AiiDA export file for FLEUR relaxation calculations
figure_relaxed_geometries.ipynb MD5md5:cfcc885928b547136ec2277daa666f60	26.4 KiB	Jupyter notebook for plotting and analysis of relaxed Pd-Bi2Te3 structures
figure_bandstruc_relaxed_geometries.ipynb MD5md5:60fa57c988b9b0fe87b64fc68e073da4	3.1 MiB	Jupyter notebook for plotting and analysis of relaxed Pd-Bi2Te3 bandstructures

License

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External references

Keywords

density-functional theory superconductivity topological materials Majorana