Replication Data for: Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theorydoi:10.26165/JUELICH-DATA/AOGBSSJülich DATA2024-04-301Rüßmann, 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, V1Replication Data for: Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theorydoi:10.26165/JUELICH-DATA/AOGBSSRüßmann, PhilippWei, Xian-KuiJalil, Abdur RehmanAndo, YoichiGrützmacher, DetlevBlügel, StefanMayer, JoachimJülich DATARüßmann, PhilippRüßmann, Philipp2024-04-29Physicsdensity-functional theorysuperconductivitytopological materialsMajoranaMaterials 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.CC0 Waiver10.24435/materialscloud:4c-f0Philipp 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)