{"@context":"http://schema.org","@type":"Dataset","@id":"https://doi.org/10.26165/JUELICH-DATA/AOGBSS","identifier":"https://doi.org/10.26165/JUELICH-DATA/AOGBSS","name":"Replication Data for: Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory","creator":[{"name":"Rüßmann, Philipp","affiliation":"PGI-1 / IAS-1"},{"name":"Wei, Xian-Kui","affiliation":"ER-C-2"},{"name":"Jalil, Abdur Rehman","affiliation":"PGI-9"},{"name":"Ando, Yoichi","affiliation":"University of Cologne"},{"name":"Grützmacher, Detlev","affiliation":"PGI-9"},{"name":"Blügel, Stefan","affiliation":"PGI-1 / IAS-1"},{"name":"Mayer, Joachim","affiliation":"ER-C-2"}],"author":[{"name":"Rüßmann, Philipp","affiliation":"PGI-1 / IAS-1"},{"name":"Wei, Xian-Kui","affiliation":"ER-C-2"},{"name":"Jalil, Abdur Rehman","affiliation":"PGI-9"},{"name":"Ando, Yoichi","affiliation":"University of Cologne"},{"name":"Grützmacher, Detlev","affiliation":"PGI-9"},{"name":"Blügel, Stefan","affiliation":"PGI-1 / IAS-1"},{"name":"Mayer, Joachim","affiliation":"ER-C-2"}],"datePublished":"2024-04-30","dateModified":"2024-04-30","version":"1","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."],"keywords":["Physics","density-functional theory","superconductivity","topological materials","Majorana"],"citation":[{"@type":"CreativeWork","text":"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)","@id":"https://doi.org/10.24435/materialscloud:4c-f0","identifier":"https://doi.org/10.24435/materialscloud:4c-f0"}],"license":{"@type":"Dataset","text":"CC0","url":"https://creativecommons.org/publicdomain/zero/1.0/"},"includedInDataCatalog":{"@type":"DataCatalog","name":"Jülich DATA","url":"https://data.fz-juelich.de"},"publisher":{"@type":"Organization","name":"Jülich DATA"},"provider":{"@type":"Organization","name":"Jülich DATA"}}