Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code
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"created": "2024-09-25T18:38:34.161875+00:00",
"metadata": {
"doi": "10.24435/materialscloud:3k-4e",
"status": "published",
"title": "Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code",
"mcid": "2024.143",
"license_addendum": null,
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"keywords": [
"density-functional theory",
"Superconductivity",
"Bogoliubov-de Gennes",
"SIESTA",
"Nb",
"AiiDA",
"AiiDA-Siesta",
"PRACE",
"Horizon Europe",
"MaX",
"H2020",
"Marie Curie Fellowship"
],
"conceptrecid": "2357",
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"references": [
{
"type": "Preprint",
"doi": "10.48550/arXiv.2406.02022",
"url": "https://arxiv.org/abs/2406.02022",
"comment": "Preprint where the SIESTA-BdG method is introduced and where this dataset is discussed",
"citation": "R. Reho, N. Wittemeier, A. H. Kole, P. Ordej\u00f3n, Z. Zanolli, arXiv:2406.02022 [cond-mat.supr-con] (2024)"
},
{
"type": "Journal reference",
"comment": "Paper where the SIESTA-BdG method is introduced and where this dataset is discussed",
"citation": "R. Reho, N. Wittemeier, A. H. Kole, P. Ordej\u00f3n, Z. Zanolli, Physical Review B (accepted)"
},
{
"type": "Journal reference",
"doi": "10.1088/0953-8984/14/11/302",
"url": "https://iopscience.iop.org/article/10.1088/0953-8984/14/11/302",
"comment": "Paper where the SIESTA method is introduced",
"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)"
},
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"type": "Journal reference",
"doi": "10.1063/5.0005077",
"url": "https://pubs.aip.org/aip/jcp/article/152/20/204108/1059656",
"comment": "Reference for SIESTA code and the AiiDA-Siesta plugin",
"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)"
},
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"type": "Software",
"url": "https://siesta-project.org/siesta/",
"comment": "The SIESTA code used for Density Functional Theory calculations in the normal and superconducting state",
"citation": "The SIESTA code"
},
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"type": "Software",
"url": "https://github.com/siesta-project/aiida_siesta_plugin",
"comment": "The AiiDA-Siesta plugin",
"citation": "The AiiDA-Siesta plugin"
},
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"type": "Software",
"doi": "10.5281/zenodo.7567793",
"url": "https://zenodo.org/records/7567793",
"comment": "The sisl package used to postprocess the data",
"citation": "Nick Papior, Pol Febrer, Thomas Frederiksen, Nils Wittemeier, Arnold Kole. (2023). zerothi/sisl: v0.13.0 (v0.13.0)"
},
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"type": "Journal reference",
"doi": "10.1038/s41586-020-2649-2",
"url": "https://www.nature.com/articles/s41586-020-2649-2",
"comment": "Paper describing the NumPy package",
"citation": "Charles R. Harris, K. Jarrod Millman, St\u00e9fan J. van der Walt et al., Nature 585, 357-362 (2020)"
},
{
"type": "Journal reference",
"doi": "10.1109/MCSE.2007.55",
"url": "https://ieeexplore.ieee.org/document/4160265/",
"comment": "Paper describing the matplotlib package",
"citation": "J. D. Hunter, Computing in Science & Engineering 9, 90-95 (2007)"
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"publication_date": "Sep 26, 2024, 10:57:13",
"license": "Creative Commons Attribution 4.0 International",
"id": "2358",
"description": "We present SIESTA-BdG, an implementation of the simultaneous solution of the Bogoliubov-de Gennes (BdG) and Density Functional Theory (DFT) problem in SIESTA, a first-principles method and code for material simulations which uses pseudopotentials and a localized basis set. This unified approach describes both conventional and unconventional superconducting states, and enables a description of inhomogeneous superconductors and heterostructures. We demonstrate the validity, accuracy, and efficiency of SIESTA-BdG by computing physically relevant quantities (superconducting charge density, band structure, superconducting gap features, density of states) for conventional singlet (Nb, Pb) and unconventional (FeSe) superconductors. We find excellent agreement with experiments and results obtained within the KKR-BdG computational framework. SIESTA-BdG forms the basis for modelling quantum transport in superconducting devices and including - in an approximate fashion - the superconducting DFT potential of Oliveira, Gross, and Kohn.\n\nThis dataset contains the calculations performed on bulk Nb and the associated notebooks used to generate figures from this data.",
"version": 1,
"contributors": [
{
"affiliations": [
"Chemistry Department, Debye Institute for Nanomaterials Science and ETSF, Condensed Matter and Interfaces, Utrecht University, PO Box 80.000, 3508 TA Utrecht, The Netherlands"
],
"familyname": "Reho",
"givennames": "Riccardo"
},
{
"affiliations": [
"Catalan Institute of Nanoscience and Nanotechnology - ICN2 (CSIC and BIST), Campus UAB, Bellaterra, 08193 Barcelona, Spain"
],
"familyname": "Wittemeier",
"givennames": "Nils"
},
{
"email": "materialscloud@ahkole.nl",
"affiliations": [
"Chemistry Department, Debye Institute for Nanomaterials Science and ETSF, Condensed Matter and Interfaces, Utrecht University, PO Box 80.000, 3508 TA Utrecht, The Netherlands"
],
"familyname": "Kole",
"givennames": "Arnold Herman"
},
{
"affiliations": [
"Catalan Institute of Nanoscience and Nanotechnology - ICN2 (CSIC and BIST), Campus UAB, Bellaterra, 08193 Barcelona, Spain"
],
"familyname": "Ordej\u00f3n",
"givennames": "Pablo"
},
{
"email": "z.zanolli@uu.nl",
"affiliations": [
"Chemistry Department, Debye Institute for Nanomaterials Science and ETSF, Condensed Matter and Interfaces, Utrecht University, PO Box 80.000, 3508 TA Utrecht, The Netherlands",
"Catalan Institute of Nanoscience and Nanotechnology - ICN2 (CSIC and BIST), Campus UAB, Bellaterra, 08193 Barcelona, Spain"
],
"familyname": "Zanolli",
"givennames": "Zeila"
}
],
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"updated": "2024-09-26T11:51:05.805183+00:00"
}