2026-06-29T19:31:48Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1801 2023-06-22T12:22:38Z openaire_data community-mcarchive

Rüßmann, Philipp Rüßmann, Philipp Wei, Xian-Kui Rehman Jalil, Abdur Ando, Yoichi Grützmacher, Detlev Blügel, Stefan Mayer, Joachim 2023-06-22 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)<sub>x</sub> (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 application/octet-stream application/octet-stream application/octet-stream text/markdown application/octet-stream application/zip https://doi.org/10.24435/materialscloud:4c-f0 oai:materialscloud.org:1801 mcid:2023.99 eng Materials Cloud https://jukkr.fz-juelich.de/ https://doi.org/10.1103/PhysRevB.105.125143 https://doi.org/10.5281/zenodo.7284739 https://iffgit.fz-juelich.de/kkr/jukkr https://doi.org/10.1038/s41524-020-00482-5 https://doi.org/10.5281/zenodo.3628251 https://github.com/JuDFTteam/aiida-kkr https://flapw.de https://iffgit.fz-juelich.de/fleur/fleur https://juser.fz-juelich.de/record/873744 https://doi.org/10.5281/zenodo.6420726 https://github.com/JuDFTteam/aiida-fleur https://renkulab.io/projects/new?data=eyJ0aXRsZSI6ICJNYXRlcmlhbHMgQ2xvdWQgQXJjaGl2ZSAtIGV4cG9ydF9QZFRlXzExXzEyX0tLUi5haWlkYSIsICJ1cmwiOiAiaHR0cHM6Ly9naXRodWIuY29tL1N3aXNzRGF0YVNjaWVuY2VDZW50ZXIvY29udHJpYnV0ZWQtcHJvamVjdC10ZW1wbGF0ZXMiLCAicmVmIjogIm1haW4iLCAidGVtcGxhdGUiOiAiQ3VzdG9tL2FpaWRhIiwgInZhcmlhYmxlcyI6IHsiZGVzY3JpcHRpb24iOiAiRXhwbG9yaW5nIEFpaURBIGFyY2hpdmUgZmlsZSBgZXhwb3J0X1BkVGVfMTFfMTJfS0tSLmFpaWRhYCBvZiByZWNvcmQgW2RvaTp7J2NsaWVudCc6ICdkYXRhY2l0ZScsICdwcm92aWRlcic6ICdkYXRhY2l0ZScsICdpZGVudGlmaWVyJzogJzEwLjI0NDM1L21hdGVyaWFsc2Nsb3VkOjRjLWYwJ31dKGh0dHBzOi8vZG9pLm9yZy97J2NsaWVudCc6ICdkYXRhY2l0ZScsICdwcm92aWRlcic6ICdkYXRhY2l0ZScsICdpZGVudGlmaWVyJzogJzEwLjI0NDM1L21hdGVyaWFsc2Nsb3VkOjRjLWYwJ30pIiwgImFyY2hpdmVfdXJsIjogImh0dHBzOi8vMTI3LjAuMC4xL2FwaS9yZWNvcmRzLzk1cTI4LTMyMzM4L2ZpbGVzL2V4cG9ydF9QZFRlXzExXzEyX0tLUi5haWlkYS9jb250ZW50P3JlY29yZF9pZD05NXEyOC0zMjMzOCZmaWxlX2lkPWNmMThiODg1LTY2YTAtNDQ1YS05NDI0LWY0MGYxYmJiNTY5YiZmaWxlbmFtZT1leHBvcnRfUGRUZV8xMV8xMl9LS1IuYWlpZGEifX0= https://renkulab.io/projects/new?data=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 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:kk-t5 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode density-functional theory superconductivity topological materials Majorana Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)_x from density functional theory info:eu-repo/semantics/other