Riccardo Reho¹, Nils Wittemeier², Arnold Herman Kole^1*, Pablo Ordejón², Zeila Zanolli^1,2*

1 Chemistry Department, Debye Institute for Nanomaterials Science and ETSF, Condensed Matter and Interfaces, Utrecht University, PO Box 80.000, 3508 TA Utrecht, The Netherlands

2 Catalan Institute of Nanoscience and Nanotechnology - ICN2 (CSIC and BIST), Campus UAB, Bellaterra, 08193 Barcelona, Spain

* Corresponding authors emails: materialscloud@ahkole.nl, z.zanolli@uu.nl

DOI10.24435/materialscloud:3k-4e [version v1]

Publication date: Sep 26, 2024

How to cite this record

Riccardo Reho, Nils Wittemeier, Arnold Herman Kole, Pablo Ordejón, Zeila Zanolli, Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code, Materials Cloud Archive 2024.143 (2024), https://doi.org/10.24435/materialscloud:3k-4e

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. This dataset contains the calculations performed on bulk Nb and the associated notebooks used to generate figures from this data.

Materials Cloud sections using this data

Files

File name	Size	Description
SIESTA-BdG-Nb.aiida MD5md5:f991869eca11a0010b0f4edbb1114c76 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	102.3 MiB	AiiDA export of the data that supports the findings in the paper
Figures-section-3a.ipynb MD5md5:2adfbdd081c15b236b8c8287072da29e	19.4 KiB	Notebook to produce the plots for section 3a of the paper
Figures-appendix-B1.ipynb MD5md5:c602a0aa7103bca2043ccc011c627661	9.9 KiB	Notebook to produce the plots for appendix B.1 of the paper
Figures-appendix-B2.ipynb MD5md5:7c875641c1ce14c18a76bceadb52d939	5.0 KiB	Notebook to produce the plots for appendix B.2 of the paper
Figures-appendix-B3.ipynb MD5md5:b9f0e393a310cba77ed9900ff602b489	13.1 KiB	Notebook to produce the plots for appendix B.3 of the paper
requirements.txt MD5md5:505a8d6bb01c12ddbf1b6fb13c62f463	2.0 KiB	The list of packages required to use the notebooks, the versions of these packages were tested to work properly
requirements-minimal.txt MD5md5:8e1ed525894336f73238641fbc9839c8	221 Bytes	Minimal list of required packages to run the notebooks with strict versioning replaced by minimum versions
README.md MD5md5:ed87e5d667cdf1f0ed47d20ad6b2557f	4.7 KiB	Description of the files in this dataset and how to use them

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

density-functional theory Superconductivity Bogoliubov-de Gennes SIESTA Nb AiiDA AiiDA-Siesta PRACE Horizon Europe MaX H2020 Marie Curie Fellowship