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

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

Identifier
Source https://archive.materialscloud.org/record/2023.99
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1801
Provenance
Creator Rüßmann, Philipp; Wei, Xian-Kui; Rehman Jalil, Abdur; Ando, Yoichi; Grützmacher, Detlev; Blügel, Stefan; Mayer, Joachim
Publisher Materials Cloud
Publication Year 2023
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering