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We present a first-principles study of the effect of 3$d$ transition metalintercalation on the magnetic properties of the 2H-NbS$_2$ system, usingspin-resolved density functional theory calculations to investigate theelectronic structure of $N_{1/3}$NbS$_2$ ($N$ = Ti, V, Cr, Mn, Fe, Co, Ni).  We are able to accurately determine the magnetic moments and crystal fieldsplitting, and find that the magnetic properties of the materials aredetermined by a mechanism based on filling rigid bands with electrons from theintercalant.  We predict the dominant magnetic interaction of these materials byconsidering Fermi surface nesting, finding agreement with experiment where dataare available.

Band-filling-controlled magnetism from transition metal intercalation in $N_{1/3}$NbS$_2$ revealed with first-principles calculations