{"dcterms:modified":"2024-04-30","dcterms:creator":"A Dataverse Instance","@type":"ore:ResourceMap","@id":"https://data.fz-juelich.de/api/datasets/export?exporter=OAI_ORE&persistentId=doi:10.26165/JUELICH-DATA/AOGBSS","ore:describes":{"fzj:Institute":["ER-C-2","IAS-1","PGI-1"],"Title":"Replication Data for: Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory","fzj:PoF IV topic":"Topological Matter (POF4-5211)","Author":[{"author:Name":"Rüßmann, Philipp","author:Affiliation":"PGI-1 / IAS-1","Identifier Scheme":"ORCID","Identifier":"https://orcid.org/0000-0002-6196-2700"},{"author:Name":"Wei, Xian-Kui","author:Affiliation":"ER-C-2"},{"author:Name":"Jalil, Abdur Rehman","author:Affiliation":"PGI-9"},{"author:Name":"Ando, Yoichi","author:Affiliation":"University of Cologne"},{"author:Name":"Grützmacher, Detlev","author:Affiliation":"PGI-9"},{"author:Name":"Blügel, Stefan","author:Affiliation":"PGI-1 / IAS-1"},{"author:Name":"Mayer, Joachim","author:Affiliation":"ER-C-2"}],"citation:Contact":{"datasetContact:Name":"Rüßmann, Philipp","datasetContact:Affiliation":"PGI-1 / IAS-1","datasetContact:E-mail":"p.ruessmann@fz-juelich.de"},"citation:Description":{"dsDescription:Text":"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:\r\n- relaxed geometries for Pd intercalation in the Bi₂Te₃ vdW gap\r\n- electronic structure of PdTe and PdTe₂ compared to alloy phases of Pd(Bi,Te) and Pd(Bi,Te)₂, collectively referred to as \"xPBT\"\r\n- calculations for the superconducting state of xPBT phases within the Kohn-Sham Bogoliubov-de Gennes method."},"Subject":"Physics","citation:Keyword":[{"keyword:Term":"density-functional theory"},{"keyword:Term":"superconductivity"},{"keyword:Term":"topological materials"},{"keyword:Term":"Majorana"}],"Related Publication":{"Citation":"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 Type":"doi","ID Number":"10.24435/materialscloud:4c-f0","URL":"https://doi.org/10.24435/materialscloud:4c-f0"},"citation:Depositor":"Rüßmann, Philipp","Deposit Date":"2024-04-29","@id":"doi:10.26165/JUELICH-DATA/AOGBSS","@type":["ore:Aggregation","schema:Dataset"],"schema:version":"1.0","schema:datePublished":"2024-04-30","schema:name":"Replication Data for: Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory","schema:dateModified":"2024-04-30 09:11:30.276","schema:license":"https://creativecommons.org/publicdomain/zero/1.0/","dvcore:fileTermsOfAccess":{"dvcore:fileRequestAccess":false},"schema:includedInDataCatalog":"Peter Grünberg Institute – Quantum Theory of Materials (PGI-1 / IAS-1)","ore:aggregates":[],"schema:hasPart":[]},"@context":{"Author":"http://purl.org/dc/terms/creator","Citation":"http://purl.org/dc/terms/bibliographicCitation","Deposit Date":"http://purl.org/dc/terms/dateSubmitted","ID Number":"http://purl.org/spar/datacite/ResourceIdentifier","ID Type":"http://purl.org/spar/datacite/ResourceIdentifierScheme","Identifier":"http://purl.org/spar/datacite/AgentIdentifier","Identifier Scheme":"http://purl.org/spar/datacite/AgentIdentifierScheme","Related Publication":"http://purl.org/dc/terms/isReferencedBy","Subject":"http://purl.org/dc/terms/subject","Title":"http://purl.org/dc/terms/title","URL":"https://schema.org/distribution","author":"https://dataverse.org/schema/citation/author#","citation":"https://dataverse.org/schema/citation/","datasetContact":"https://dataverse.org/schema/citation/datasetContact#","dcterms":"http://purl.org/dc/terms/","dsDescription":"https://dataverse.org/schema/citation/dsDescription#","dvcore":"https://dataverse.org/schema/core#","fzj":"https://jugit.fz-juelich.de/fdm/schemas","keyword":"https://dataverse.org/schema/citation/keyword#","ore":"http://www.openarchives.org/ore/terms/","schema":"http://schema.org/"}}