Band-filling-controlled magnetism from transition metal intercalation in N1/3NbS2 revealed with first-principles calculations [dataset]

We present a first-principles study of the effect of 3d transition metal intercalation on the magnetic properties of the 2H-NbS2 system, using spin-resolved density functional theory calculations to investigate the electronic structure of N1/3NbS2 (N = Ti, V, Cr, Mn, Fe, Co, Ni). We are able to accurately determine the magnetic moments and crystal-field splitting, and find that the magnetic properties of the materials are determined by a mechanism based on filling rigid bands with electrons from the intercalant. We predict the dominant magnetic interaction of these materials by considering Fermi-surface nesting, finding agreement with experiment where data are available.