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Density functional Bogoliubov-de Gennes analysis of superconducting Nb and Nb(110) surfaces

Philipp Rüßmann1*, Stefan Blügel1

1 Peter Grünberg Institut and Institute for Advanced Simulation (PGI-1/IAS-1), Forschungszentrum Jülich and JARA, D-52425 Jülich

* Corresponding authors emails: p.ruessmann@fz-juelich.de
DOI10.24435/materialscloud:9b-fv [version v1]

Publication date: Oct 15, 2021

How to cite this record

Philipp Rüßmann, Stefan Blügel, Density functional Bogoliubov-de Gennes analysis of superconducting Nb and Nb(110) surfaces, Materials Cloud Archive 2021.163 (2021), doi: 10.24435/materialscloud:9b-fv.


Material-specific calculations based on density functional theory play a major role in understanding and designing the properties of quantum matter. In the field of topological quantum computing there is an intense search for material systems that have the ability to realize Majorana zero modes. The ability to combine the accurate electronic structure, that is accessible from density functional theory, with superconductivity can help gaining material-specific insights and may contribute to the understanding and realization of Majorana zero modes in solid state systems. In this work we report on our implementation of the Bogoliubov-de Gennes method into the JuKKR code [https://jukkr.fz-juelich.de], an implementation of the all-electron, full-potential Korringa-Kohn-Rostoker Green function method, which allows a material-specific description of inhomogeneous superconductors and heterostructures on the basis of density functional theory. We describe the formalism and report on calculations for the s-wave superconductor Nb. We compare the properties of the superconducting state both in the bulk and for (110) thin films of different thickness. We comment on the importance of spin-orbit coupling, the effect of surface relaxations and the influence of a softening of phonon modes on the surface for the resulting superconducting gap. This dataset contains the Fleur and KKR calculations that were done in this study using the AiiDA-Fleur and AiiDA-KKR plugins and a tutorial that introduces the practical use of AiiDA-KKR for BdG calculations.

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File name Size Description
3.2 KiB Description of the files in this dataset
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
287.2 MiB AiiDA export file for this dataset
31.3 KiB notebook that creates Figure 1
284.3 KiB notebook that creates Figures 2 and 3
1.1 MiB notebook that creates Figures 4
98.9 KiB notebook that creates Figures 5
4.2 KiB Python environment used in data generation and analysis
173.3 KiB Short BdG tutorial with AiiDA-KKR
295.3 KiB pdf version of the tutorial notebook
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
985.8 KiB AiiDA export file for the tutorial


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

Preprint (Paper where the KKR-BdG method is introduced and which discusses this dataset)
Journal reference (Paper where the aiida-kkr plugin is introduced)
Journal reference (Reference for aiida-fleur)
Software (KKR code used for superconducting DFT calculations)
Software (FLEUR code used for DFT calculations in relaxations)
Software (The AiidA-KKR plugin)
Software (AiiDA-Fleur package)
Software (The masci-tools package used in aiida-kkr and the plotting scripts)


density functional theory Superconductivity Bogoliubov-de Gennes JuKKR AiiDA-KKR Nb Surface

Version history:

2021.163 (version v1) [This version] Oct 15, 2021 DOI10.24435/materialscloud:9b-fv