<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Rüßmann, Philipp</dc:creator> <dc:creator>Wei, Xian-Kui</dc:creator> <dc:creator>Rehman Jalil, Abdur</dc:creator> <dc:creator>Ando, Yoichi</dc:creator> <dc:creator>Grützmacher, Detlev</dc:creator> <dc:creator>Blügel, Stefan</dc:creator> <dc:creator>Mayer, Joachim</dc:creator> <dc:date>2023-06-22</dc:date> <dc:description>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</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2023.99</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:4c-f0</dc:identifier> <dc:identifier>mcid:2023.99</dc:identifier> <dc:identifier>oai:materialscloud.org:1801</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>density-functional theory</dc:subject> <dc:subject>superconductivity</dc:subject> <dc:subject>topological materials</dc:subject> <dc:subject>Majorana</dc:subject> <dc:title>Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)<sub>x</sub> from density functional theory</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>