Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)<sub>x</sub> from density functional theory
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"updated": "2023-06-22T10:22:39.035307+00:00",
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"contributors": [
{
"givennames": "Philipp",
"affiliations": [
"Institute of Theoretical Physics and Astrophysics, University of W\u00fcrzburg, D-97074, Germany",
"Peter Gr\u00fcnberg Institut and Institute for Advanced Simulation (PGI-1/IAS-1), Forschungszentrum J\u00fclich and JARA, D-52425 J\u00fclich"
],
"email": "p.ruessmann@fz-juelich.de",
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{
"givennames": "Xian-Kui",
"affiliations": [
"Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons and Peter Gr\u00fcnberg Institute, Forschungszentrum J\u00fclich GmbH, D-52425 J\u00fclich, Germany"
],
"familyname": "Wei"
},
{
"givennames": "Abdur",
"affiliations": [
"Peter Gr\u00fcnberg Institut and JARA-FIT, Forschungszentrum J\u00fclich GmbH, D-52425 J\u00fclich, Germany"
],
"familyname": "Rehman Jalil"
},
{
"givennames": "Yoichi",
"affiliations": [
"Physics Institute II, University of Cologne, Z\u00fclpicher Str. 77, D-50937 K\u00f6ln, Germany"
],
"familyname": "Ando"
},
{
"givennames": "Detlev",
"affiliations": [
"Peter Gr\u00fcnberg Institut and JARA-FIT, Forschungszentrum J\u00fclich GmbH, D-52425 J\u00fclich, Germany"
],
"familyname": "Gr\u00fctzmacher"
},
{
"givennames": "Stefan",
"affiliations": [
"Peter Gr\u00fcnberg Institut and Institute for Advanced Simulation (PGI-1/IAS-1), Forschungszentrum J\u00fclich and JARA, D-52425 J\u00fclich"
],
"familyname": "Bl\u00fcgel"
},
{
"givennames": "Joachim",
"affiliations": [
"Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons and Peter Gr\u00fcnberg Institute, Forschungszentrum J\u00fclich GmbH, D-52425 J\u00fclich, Germany",
"Gemeinschaftslabor f\u00fcr Elektronenmikroskopie (GFE) RWTH Aachen, Ahornstra\u00dfe 55, D-52074 Aachen, Germany"
],
"familyname": "Mayer"
}
],
"title": "Pd-doping of Bi\u2082Te\u2083 and superconductivity of Pd(Bi,Te)<sub>x</sub> from density functional theory",
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"keywords": [
"density-functional theory",
"superconductivity",
"topological materials",
"Majorana"
],
"publication_date": "Jun 22, 2023, 12:22:38",
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"references": [
{
"comment": "Paper where the data is discussed",
"citation": "X.-K. Wei, P. R\u00fc\u00dfmann, A. R. Jalil, Y. Ando, D. Gr\u00fctzmacher, S. Bl\u00fcgel and J Mayer, in preparation (2023)",
"type": "Preprint"
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"citation": "The JuKKR developers",
"url": "https://jukkr.fz-juelich.de/",
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"comment": "Kohn-Sham Bogoliubov-de Gennes method paper for JuKKR",
"doi": "10.1103/PhysRevB.105.125143",
"citation": "P. R\u00fc\u00dfmann and S. Bl\u00fcgel, Phys. Rev. B 105, 125143 (2022)",
"url": "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.105.125143",
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"citation": "Philipp R\u00fc\u00dfmann, Fabian Bertoldo, and Stefan Bl\u00fcgel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. npj Comput Mater 7, 13 (2021)",
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"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 Bi\u2082Te\u2083 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 Bi\u2082Te\u2083.\nThis dataset accompanies a joint experiment/theory publication and publishes the related density functional theory calculations for:\n- relaxed geometries for Pd intercalation in the Bi\u2082Te\u2083 vdW gap\n- electronic structure of PdTe and PdTe\u2082 compared to alloy phases of Pd(Bi,Te) and Pd(Bi,Te)\u2082, collectively referred to as \"xPBT\"\n- calculations for the superconducting state of xPBT phases within the Kohn-Sham Bogoliubov-de Gennes method",
"status": "published",
"license": "Creative Commons Attribution 4.0 International",
"conceptrecid": "1716",
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"mcid": "2023.99",
"edited_by": 576,
"id": "1801",
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"doi": "10.24435/materialscloud:4c-f0"
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"revision": 3,
"created": "2023-06-21T09:46:17.178986+00:00"
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