2026-05-25T14:50:32Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:f8gfx-h4j38 2026-04-23T14:51:44Z openaire_data community-mcarchive

Hemmati, Mohammad Hemmati, Mohammad Blügel, Stefan Rüßmann, Philipp 2026-04-23 <p dir="auto">This dataset contains the minimal set of AiiDA calculations supporting the results presented in the paper <em>"Multiband Anisotropic Superconductivity in 2H-NbSe₂ Revealed by Ab-Initio Kohn--Sham Bogoliubov--de Gennes Calculations"</em>.</p> <p dir="auto">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.</p> text/plain application/octet-stream https://doi.org/10.24435/materialscloud:1y-g7 oai:materialscloud.org:f8gfx-h4j38 mcid:2026.87 eng Materials Cloud https://doi.org/10.5281/zenodo.3628251 https://doi.org/10.1038/s41524-020-00482-5 https://doi.org/10.5281/zenodo.7284739 https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/f8gfx-h4j38/files/NbSe2_DOS_BS_SC.aiida/content https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:tf-s9 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode AiiDA AiiDA-KKR KS_BdG 2H-NbSe2 Bogoliubov-de Gennes superconductivity Multiband anisotropic superconductivity in 2H-NbSe2 revealed by ab-initio Kohn--Sham Bogoliubov--de Gennes calculations info:eu-repo/semantics/other