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Polesya, Svitlana; Mankovsky, Sergiy; Ebert, Hubert (2019): Electronic and magnetic properties of the 2H-NbS2 intercalated by 3d transition metal atoms. In: Zeitschrift für Naturforschung Section B-A Journal of Chemical Sciences, Vol. 74, No. 1: pp. 91-98
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The electronic structure and magnetic properties of the compound 2H-NbS2 intercalated by 3d 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 a root 3x root 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, Fe1/3NbS2 has a complicated noncollinear magnetic structure with a noncompensated total magnetic moment, whereas Co-1/3 NbS2 and Ni1/3NbS2 are found to be antiferromagnetic, all in line with experimental observations.