Multiband anisotropic superconductivity in 2H-NbSe2 revealed by ab-initio Kohn--Sham Bogoliubov--de Gennes calculations
Year: 2026
Type: dataset
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.
Source: NCCR MARVEL
Language: English
Subfield: Condensed Matter Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7155354492
Cites:
Cited by:
Related to: