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{
"metadata": {
"edited_by": 576,
"references": [
{
"comment": "Paper where this dataset is discussed",
"type": "Journal reference",
"citation": "J.P. Cuperus, A.H. Kole, A.R. Botello-M\u00e9ndez, Z. Zanolli, D. Vanmaekelbergh, I. Swart, npj Quantum Materials (submitted)"
},
{
"comment": "Paper where the SIESTA method is introduced",
"url": "https://iopscience.iop.org/article/10.1088/0953-8984/14/11/302",
"type": "Journal reference",
"citation": "Jos\u00e9 M Soler, Emilio Artacho, Julian D Gale, Alberto Garc\u00eda, Javier Junquera, Pablo Ordej\u00f3n, Daniel S\u00e1nchez-Portal, J. Phys.: Condens. Matter 14, 2745-2779 (2002)",
"doi": "10.1088/0953-8984/14/11/302"
},
{
"comment": "Reference for SIESTA code and the AiiDA-Siesta plugin",
"url": "https://pubs.aip.org/aip/jcp/article/152/20/204108/1059656",
"type": "Journal reference",
"citation": "Alberto Garc\u00eda, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerd\u00e1, Fabiano Corsetti, Ram\u00f3n Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo Garc\u00eda-Fern\u00e1ndez, V. M. Garc\u00eda-Su\u00e1rez, Sandra Garc\u00eda, Georg Huhs, Sergio Illera, Richard Koryt\u00e1r, Peter Koval, Irina Lebedeva, Lin Lin, Pablo L\u00f3pez-Tarifa, Sara G. Mayo, Stephan Mohr, Pablo Ordej\u00f3n, Andrei Postnikov, Yann Pouillon, Miguel Pruneda, Roberto Robles, Daniel S\u00e1nchez-Portal, Jose M. Soler, Rafi Ullah, Victor Wen-zhe Yu, Javier Junquera, J. Chem. Phys. 152, 204108 (2020)",
"doi": "10.1063/5.0005077"
},
{
"comment": "The SIESTA code used for Density Functional Theory calculations",
"type": "Software",
"citation": "The SIESTA code",
"url": "https://siesta-project.org/siesta/"
},
{
"comment": "Paper in which the TB2J method is introduced which was used to compute the exchange interactions in the paper",
"url": "https://doi.org/10.1016/j.cpc.2021.107938",
"type": "Journal reference",
"citation": "Xu He, Nicole Helbig, Matthieu J. Verstraete, Eric Bousquet, Computer Physics Communications 264, 107938 (2021)",
"doi": "10.1016/j.cpc.2021.107938"
},
{
"type": "Software",
"citation": "The TB2J python package",
"url": "https://github.com/mailhexu/TB2J"
},
{
"type": "Software",
"citation": "The AiiDA-Siesta plugin",
"url": "https://github.com/siesta-project/aiida_siesta_plugin"
},
{
"comment": "The sisl package used to postprocess the data",
"url": "https://doi.org/10.5281/zenodo.597181",
"type": "Software",
"citation": "Nick Papior, sisl: v0.15.2 (2024)",
"doi": "10.5281/zenodo.597181"
},
{
"comment": "AiiDA plugin that makes running shell commands easy",
"type": "Software",
"citation": "Sebastiaan P. Huber, aiida-shell",
"url": "https://github.com/sphuber/aiida-shell"
},
{
"comment": "Paper describing the NumPy package",
"url": "https://www.nature.com/articles/s41586-020-2649-2",
"type": "Journal reference",
"citation": "Charles R. Harris, K. Jarrod Millman, St\u00e9fan J. van der Walt et al., Nature 585, 357-362 (2020)",
"doi": "10.1038/s41586-020-2649-2"
},
{
"comment": "Paper describing the matplotlib package",
"url": "https://ieeexplore.ieee.org/document/4160265/",
"type": "Journal reference",
"citation": "J. D. Hunter, Computing in Science & Engineering 9, 90-95 (2007)",
"doi": "10.1109/MCSE.2007.55"
}
],
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"status": "published",
"is_last": true,
"contributors": [
{
"affiliations": [
"Condensed Matter and Interfaces, Debye Institute for Nanomaterials Science, Utrecht University, The Netherlands"
],
"givennames": "Jan P.",
"familyname": "Cuperus"
},
{
"email": "materialscloud@ahkole.nl",
"givennames": "Arnold H.",
"familyname": "Kole",
"affiliations": [
"Condensed Matter and Interfaces, Debye Institute for Nanomaterials Science, Utrecht University, The Netherlands"
]
},
{
"affiliations": [
"Condensed Matter and Interfaces, Debye Institute for Nanomaterials Science, Utrecht University, The Netherlands"
],
"givennames": "Andr\u00e9s R.",
"familyname": "Botello-M\u00e9ndez"
},
{
"email": "z.zanolli@uu.nl",
"givennames": "Zeila",
"familyname": "Zanolli",
"affiliations": [
"Condensed Matter and Interfaces, Debye Institute for Nanomaterials Science, Utrecht University, The Netherlands"
]
},
{
"affiliations": [
"Condensed Matter and Interfaces, Debye Institute for Nanomaterials Science, Utrecht University, The Netherlands"
],
"givennames": "Daniel",
"familyname": "Vanmaekelbergh"
},
{
"affiliations": [
"Condensed Matter and Interfaces, Debye Institute for Nanomaterials Science, Utrecht University, The Netherlands"
],
"givennames": "Ingmar",
"familyname": "Swart"
}
],
"doi": "10.24435/materialscloud:1b-aa",
"conceptrecid": "2533",
"owner": 1500,
"_oai": {
"id": "oai:materialscloud.org:2534"
},
"version": 1,
"keywords": [
"Superconductivity",
"Van der Waals",
"Magnetism",
"Yu-Shiba-Rusinov",
"Heterostructure",
"H2020",
"Horizon Europe",
"PRACE",
"density-functional theory",
"AiiDA",
"AiiDA-Siesta",
"SIESTA",
"NbSe2",
"CrCl3"
],
"description": "Magnet/superconductor hybrid systems have been put forward as a platform for realizing topological superconductivity. We investigated the heterostructure of ferromagnetic monolayer CrCl\u2083 and superconducting NbSe\u2082. Using low-temperature scanning tunneling microscopy, we observe topologically trivial Yu-Shiba-Rusinov (YSR) states localized at the edge of CrCl\u2083 islands. DFT simulations reveal that the Cr atoms at the edge have an enhanced d-orbital DOS close to the Fermi energy. This leads to an exchange coupling between these atoms and the substrate that rationalizes the edge-localization of the YSR states.\n\nThis dataset contains the first-principles calculations performed on a nanoribbon of CrCl\u2083 on NbSe\u2082 and the associated notebooks used to generate figures from this data.",
"_files": [
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"size": 1620844898,
"checksum": "md5:2f9f5b5ddbb7f735a918f36f5e68dabc",
"description": "AiiDA export of the calculation data that supports the findings in the paper",
"key": "SIESTA-NbSe2-CrCl3.aiida"
},
{
"size": 597927,
"checksum": "md5:b6ff2d003f3a75216a8a6ddcf2fc3704",
"description": "VESTA bitmap export of a visualization of the nanoribbon as seen from the top",
"key": "nanoribbon-armchair7-sep3-Se2.top.png"
},
{
"size": 425805,
"checksum": "md5:39deedb5a9793af8416699abcca32390",
"description": "VESTA bitmap export of a visualization of the nanoribbon as seen from the side",
"key": "nanoribbon-armchair7-sep3-Se2.side.png"
},
{
"size": 17744,
"checksum": "md5:963c3514c2cbebad02f88101fe77a8a2",
"description": "Notebook to produce the plots of the calculation data from the main text",
"key": "Figures-main-text.ipynb"
},
{
"size": 44931,
"checksum": "md5:d6d79b86844a6a83539f823aa26a5e41",
"description": "Notebook to produce the plots of the calculation data from the supplementary information",
"key": "Figures-supplementary.ipynb"
},
{
"size": 2146,
"checksum": "md5:95b0d77f4a15b675692b96cdfbf44f50",
"description": "The list of packages required to use the notebooks, the versions of these packages were tested to work properly",
"key": "requirements.txt"
},
{
"size": 3122,
"checksum": "md5:04d7a5afaee86c5f3d688b7b1715020c",
"description": "Description of the files in this dataset and how to use them",
"key": "README.md"
}
],
"publication_date": "Jan 22, 2025, 15:18:38",
"license": "Creative Commons Attribution 4.0 International",
"title": "One dimensional edge localized YSR states in CrCl\u2083 on NbSe\u2082",
"mcid": "2025.15",
"id": "2534"
},
"revision": 3,
"created": "2025-01-17T01:30:18.456561+00:00",
"id": "2534",
"updated": "2025-01-22T14:18:38.476493+00:00"
}