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

NCCR MARVEL

Abstract

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.

Authors 3

1. Mohammad Hemmati Aachen

   RWTH Aachen University · Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Jülich Aachen Research Alliance

   Forschungszentrum Jülich

   Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany; RWTH Aachen University, 52062 Aachen, Germany

2. Stefan Blügel

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Forschungszentrum Jülich

   Jülich Aachen Research Alliance

   Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany

3. Philipp Rüßmann

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Forschungszentrum Jülich

   Jülich Aachen Research Alliance

   Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany