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The electronic structure and magnetic properties of the compound 2H-NbS 2  intercalated by 3 d  elements from Cr to Ni, have been investigated using the Korringa–Kohn–Rostoker electronic structure method. Here, we consider the phases with 33% of intercalation within the ordered phase having a3   ×   3$\sqrt 3  \times \sqrt 3 $    arrangement of the magnetic atoms. We analyze the relationship of the magnetic and electronic properties on the structural parameters dependent on the intercalant. The exchange coupling parameters calculated from first principles have been used for subsequent Monte Carlo simulations. Within these investigations, the FM order was found for the Cr and Mn intercalated phases as ground state configuration with a Curie temperature being in good agreement with the experiment. According to the Monte Carlo simulation, Fe 1/3 NbS 2  has a complicated noncollinear magnetic structure with a noncompensated total magnetic moment, whereas Co 1/3 NbS 2  and Ni 1/3 NbS 2  are found to be antiferromagnetic, all in line with experimental observations.

Electronic and magnetic properties of the 2H-NbS 2 intercalated by 3 d transition metal atoms