This title appears in the Scientific Report :
2023
Please use the identifier:
http://dx.doi.org/10.24435/MATERIALSCLOUD:4C-F0 in citations.
Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory
Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory
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-th...
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Personal Name(s): | Rüssmann, Philipp (Corresponding author) |
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Wei, Xiankui / Rehman Jalil, Abdur / Ando, Yoichi / Grützmacher, Detlev / Blügel, Stefan / Mayer, Joachim | |
Contributing Institute: |
JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien; PGI-1 |
Published in: | 2023.99 |
Imprint: |
Materials Cloud
2023
|
DOI: |
10.24435/MATERIALSCLOUD:4C-F0 |
Document Type: |
Dataset |
Research Program: |
EXC 2004: Matter and Light for Quantum Computing (ML4Q) Topological Matter |
Subject (ZB): | |
Publikationsportal JuSER |
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 |