materialscloud:2021.163
Published October 15, 2021 | Version v1
Dataset Open

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

Creators

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

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Description

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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References

Preprint (Paper where the KKR-BdG method is introduced and which discusses this dataset)
P. Rüßmann and S. Blügel, arXiv:2110.01713 [cond-mat.supr-con] (2021)

Journal reference (Paper where the aiida-kkr plugin is introduced)
P. Rüßmann, F. Bertoldo, S. Blügel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator, npj Computational Materials 7, Article number: 13 (2021), doi: 10.1038/s41524-020-00482-5

Journal reference (Reference for aiida-fleur)
J. Bröder, D. Wortmann, and S. Blügel, Using the AiiDA-FLEUR package for all-electron ab initio electronic structure data generation and processing in materials science, In Extreme Data Workshop 2018 Proceedings, 2019, vol 40, p 43-48

Software (KKR code used for superconducting DFT calculations)
The JuKKR code suite for density functional calculations (2021)

Software (FLEUR code used for DFT calculations in relaxations)
The FLEUR code

Software (The AiidA-KKR plugin)
JuDFTteam/aiida-kkr v1.1.10, Zenodo (2020), doi: 10.5281/zenodo.3663525

Software (AiiDA-Fleur package)
Jens Bröder, Vasily Tseplyaev, Henning Janssen, Anoop Chandran, Daniel Wortmann, & Stefan Blügel. (2021). JuDFTteam/aiida-fleur: AiiDA-FLEUR release v1.2.1 (v1.2.1), doi: 10.5281/zenodo.5531550

Software (AiiDA-Fleur package)
Jens Bröder, Vasily Tseplyaev, Henning Janssen, Anoop Chandran, Daniel Wortmann, & Stefan Blügel. (2021). JuDFTteam/aiida-fleur: AiiDA-FLEUR release v1.2.1 (v1.2.1)

Software (The masci-tools package used in aiida-kkr and the plotting scripts)
Henning Janssen, Johannes Wasmer, Philipp Rüßmann, Jens Bröder, Anoop Chandran, Jonathan Chico, Vasily Tseplyaev, Matthias Redies, Stefan Rost, Daniel Wortmann, & Stefan Blügel. (2021). JuDFTteam/masci-tools: Release 0.5.0 (v0.5.0). Zenodo., doi: 10.5281/zenodo.5223354