TY  - CHART
AU  - Rüssmann, Philipp
AU  - Wei, Xiankui
AU  - Rehman Jalil, Abdur
AU  - Ando, Yoichi
AU  - Grützmacher, Detlev
AU  - Blügel, Stefan
AU  - Mayer, Joachim
TI  - Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory
VL  - 2023.99
PB  - Materials Cloud
M1  - FZJ-2023-02525
PY  - 2023
AB  - 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
KW  - density-functional theory (Other)
KW  - superconductivity (Other)
KW  - topological materials (Other)
KW  - Majorana (Other)
LB  - PUB:(DE-HGF)32
DO  - DOI:10.24435/MATERIALSCLOUD:4C-F0
UR  - https://juser.fz-juelich.de/record/1008881
ER  -