%0 Chart or Table
%A Rüssmann, Philipp
%A Wei, Xiankui
%A Rehman Jalil, Abdur
%A Ando, Yoichi
%A Grützmacher, Detlev
%A Blügel, Stefan
%A Mayer, Joachim
%T Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory
%V 2023.99
%I Materials Cloud
%M FZJ-2023-02525
%D 2023
%X 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
%K density-functional theory (Other)
%K superconductivity (Other)
%K topological materials (Other)
%K Majorana (Other)
%F PUB:(DE-HGF)32
%9 Dataset
%R 10.24435/MATERIALSCLOUD:4C-F0
%U https://juser.fz-juelich.de/record/1008881