materialscloud:2026.87
Published April 23, 2026 | Version v1
Dataset Open

Multiband anisotropic superconductivity in 2H-NbSe2 revealed by ab-initio Kohn--Sham Bogoliubov--de Gennes calculations

Creators

  • 1. ROR icon Jülich Aachen Research Alliance
  • 2. ROR icon Forschungszentrum Jülich
  • 3. Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany; RWTH Aachen University, 52062 Aachen, Germany
  • 4. Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany

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Description

This dataset contains the minimal set of AiiDA calculations supporting the results presented in the paper "Multiband Anisotropic Superconductivity in 2H-NbSe₂ Revealed by Ab-Initio Kohn--Sham Bogoliubov--de Gennes Calculations".

It includes the fully relativistic Kohn--Sham Bogoliubov--de Gennes (KS-BdG) calculations for pristine bulk 2H-NbSe₂ performed with the JuKKR code and the AiiDA-KKR plugin. The calculations use a single, physically transparent pairing strength λ_Nb applied only to the Nb sites and quantitatively reproduce the experimentally observed multigap density of states with coherence peaks at 1.85, 1.55, and 1.4 meV together with the ~30% momentum-dependent superconducting gap anisotropy. The archive provides the normal-state electronic structure and the self-consistent superconducting state, including all input parameters required for full reproducibility.

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References

Software (Source code for the AiiDA-KKR plugin)
P. Rüßmann, F. Bertoldo, J. Bröder, J. Wasmer, R. Mozumder, J. Chico, and S. Blügel, Zenodo (2021), doi: 10.5281/zenodo.3628251

Preprint (Paper where the data is discussed)
M. Hemmati, P. Rüßmann, S. Blügel (2026)

Journal reference (AiiDA-KKR method paper)
P. Rüßmann, F. Bertoldo, and S. Blügel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. npj Comput Mater 7, 13 (2021), doi: 10.1038/s41524-020-00482-5

Software (Source code of the JuKKR code)
The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022), doi: 10.5281/zenodo.7284739