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Peter Grünberg Institute – Quantum Theory of Materials (PGI-1 / IAS-1) (Forschungszentrum Jülich)
Replication Data for: Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory
Version 1.0
Rüßmann, Philipp; Wei, Xian-Kui; Jalil, Abdur Rehman; Ando, Yoichi; Grützmacher, Detlev; Blügel, Stefan; Mayer, Joachim, 2024, "Replication Data for: Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory", https://doi.org/10.26165/JUELICH-DATA/AOGBSS, Jülich DATA, V1
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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.
Subject Physics
Keyword density-functional theory, superconductivity, topological materials, Majorana
Related Publication 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) doi: 10.24435/materialscloud:4c-f0
Institute ER-C-2; IAS-1; PGI-1
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