{"id":14703,"identifier":"JUELICH-DATA/AOGBSS","persistentUrl":"https://doi.org/10.26165/JUELICH-DATA/AOGBSS","protocol":"doi","authority":"10.26165","publisher":"Jülich DATA","publicationDate":"2024-04-30","storageIdentifier":"s3://10.26165/JUELICH-DATA/AOGBSS","datasetVersion":{"id":508,"datasetId":14703,"datasetPersistentId":"doi:10.26165/JUELICH-DATA/AOGBSS","storageIdentifier":"s3://10.26165/JUELICH-DATA/AOGBSS","versionNumber":1,"versionMinorNumber":0,"versionState":"RELEASED","lastUpdateTime":"2024-04-30T09:11:30Z","releaseTime":"2024-04-30T09:11:30Z","createTime":"2024-04-29T14:12:08Z","license":"CC0","termsOfUse":"CC0 Waiver","fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"Replication Data for: Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory"},{"typeName":"author","multiple":true,"typeClass":"compound","value":[{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Rüßmann, Philipp"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-1 / IAS-1"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"https://orcid.org/0000-0002-6196-2700"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Wei, Xian-Kui"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"ER-C-2"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Jalil, Abdur Rehman"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-9"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Ando, Yoichi"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"University of Cologne"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Grützmacher, Detlev"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-9"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Blügel, Stefan"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-1 / IAS-1"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Mayer, Joachim"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"ER-C-2"}}]},{"typeName":"datasetContact","multiple":true,"typeClass":"compound","value":[{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Rüßmann, Philipp"},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"PGI-1 / IAS-1"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"p.ruessmann@fz-juelich.de"}}]},{"typeName":"dsDescription","multiple":true,"typeClass":"compound","value":[{"dsDescriptionValue":{"typeName":"dsDescriptionValue","multiple":false,"typeClass":"primitive","value":"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."}}]},{"typeName":"subject","multiple":true,"typeClass":"controlledVocabulary","value":["Physics"]},{"typeName":"keyword","multiple":true,"typeClass":"compound","value":[{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"density-functional theory"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"superconductivity"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"topological materials"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"Majorana"}}]},{"typeName":"publication","multiple":true,"typeClass":"compound","value":[{"publicationCitation":{"typeName":"publicationCitation","multiple":false,"typeClass":"primitive","value":"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)"},"publicationIDType":{"typeName":"publicationIDType","multiple":false,"typeClass":"controlledVocabulary","value":"doi"},"publicationIDNumber":{"typeName":"publicationIDNumber","multiple":false,"typeClass":"primitive","value":"10.24435/materialscloud:4c-f0"},"publicationURL":{"typeName":"publicationURL","multiple":false,"typeClass":"primitive","value":"https://doi.org/10.24435/materialscloud:4c-f0"}}]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Rüßmann, Philipp"},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2024-04-29"}]},"fzj":{"displayName":"FZJ Metadata","fields":[{"typeName":"institute","multiple":true,"typeClass":"controlledVocabulary","value":["ER-C-2","IAS-1","PGI-1"]},{"typeName":"pof4","multiple":true,"typeClass":"controlledVocabulary","value":["Topological Matter (POF4-5211)"]}]}},"files":[],"citation":"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"}}