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@MISC{Rssmann:1008881,
      author       = {Rüssmann, Philipp and Wei, Xiankui and Rehman Jalil, Abdur
                      and Ando, Yoichi and Grützmacher, Detlev and Blügel,
                      Stefan and Mayer, Joachim},
      title        = {{P}d-doping of {B}i₂{T}e₃ and superconductivity of
                      {P}d({B}i,{T}e)x from density functional theory},
      volume       = {2023.99},
      publisher    = {Materials Cloud},
      reportid     = {FZJ-2023-02525},
      year         = {2023},
      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},
      keywords     = {density-functional theory (Other) / superconductivity
                      (Other) / topological materials (Other) / Majorana (Other)},
      cin          = {PGI-1 / IAS-1 / JARA-FIT / JARA-HPC},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {5211 - Topological Matter (POF4-521) / EXC 2004:  Matter
                      and Light for Quantum Computing (ML4Q) (390534769)},
      pid          = {G:(DE-HGF)POF4-5211 / G:(BMBF)390534769},
      typ          = {PUB:(DE-HGF)32},
      doi          = {10.24435/MATERIALSCLOUD:4C-F0},
      url          = {https://juser.fz-juelich.de/record/1008881},
}