Dataset

FZJ-2023-02525

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory

Rüssmann, P. (Corresponding author)FZJ* ; Wei, X.FZJ* ; Rehman Jalil, A. ; Ando, Y. ; Grützmacher, D.FZJ* ; Blügel, S.FZJ* ; Mayer, J.FZJ*

2023
Materials Cloud

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Please use a persistent id in citations: doi:10.24435/MATERIALSCLOUD:4C-F0

Abstract: 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

Keyword(s): density-functional theory ; superconductivity ; topological materials ; Majorana

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)
2. EXC 2004:  Matter and Light for Quantum Computing (ML4Q) (390534769) (390534769)

Appears in the scientific report 2023

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