Band-filling-controlled magnetism from transition metal intercalation in N1/3NbS2 revealed with first-principles calculations
Abstract
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.
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