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materialscloud:2023.56
Published April 5, 2023 | Version v1
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Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory

Creators

  • 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

* Contact person

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

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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)
The JuKKR developers

Journal reference (Kohn-Sham Bogoliubov-de Gennes method paper for JuKKR)
P. Rüßmann and S. Blügel, Phys. Rev. B 105, 125143 (2022), doi: 10.1103/PhysRevB.105.125143

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 of the JuKKR code)
The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)

Journal reference (AiiDA-KKR method paper)
Philipp Rüßmann, Fabian Bertoldo, and Stefan 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

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

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)

Website (Website for the FLEUR code used in this work)
The FLEUR developers

Software (Source code of the FLEUR code)
The FLEUR developers

Journal reference (AiiDA-FLEUR method paper)
J. Broeder, D. Wortmann, and S. Blügel, Using the AiiDA-FLEUR package for all-electron ab initio electronic structure data generation and processing in materials science, In Extreme Data Workshop 2018 Proceedings 40, p 43-48 (2019)

Software (Source code for the AiiDA-FLEUR plugin)
Jens Bröder, Vasily Tseplyaev, Henning Janssen, Anoop Chandran, Daniel Wortmann, & Stefan Blügel. (2022). JuDFTteam/aiida-fleur: AiiDA-FLEUR (v.1.3.1). Zenodo., doi: 10.5281/zenodo.6420726

Software (Source code for the AiiDA-FLEUR plugin)
Jens Bröder, Vasily Tseplyaev, Henning Janssen, Anoop Chandran, Daniel Wortmann, & Stefan Blügel. (2022). JuDFTteam/aiida-fleur: AiiDA-FLEUR (v.1.3.1). Zenodo.