Intercalation-induced states at the Fermi level and the coupling of intercalated magnetic ions to conducting layers in Ni1/3NbS2

The intercalation with magnetic ions (Ni, Co) provides strong spin-selective hybridization between NbS₂ layers. The symmetries of dominant bridging orbitals as displayed in the accompanying figure (a, b) and the type of magnetic order strongly affect the electronic structure and the conduction bands (c), as seen in ARPES spectra and understood through DFT+U calculations. In addition, the magnetic fluctuations at bridging sites are prone to produce strong electron correlation effects at the Fermi level (d), inaccessible by DFT+U calculations.