Dataset

FZJ-2023-02521

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Density functional Bogoliubov-de Gennes analysis of superconducting Nb and Nb(110) surfaces

Rüssmann, P. (Corresponding author)FZJ* ; Blügel, S.FZJ*

2021
Materials Cloud

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Please use a persistent id in citations: doi:10.24435/MATERIALSCLOUD:9B-FV

Abstract: 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.

Keyword(s): density functional theory ; Superconductivity ; Bogoliubov-de Gennes ; JuKKR ; AiiDA-KKR ; Nb ; Surface

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. JARA - HPC (JARA-HPC)
4. JARA-FIT (JARA-FIT)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)
2. EXC 2004:  Matter and Light for Quantum Computing (ML4Q) (390534769) (390534769)

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