Electronic and magnetic properties of the 2H-NbS2 intercalated by 3d transition metal atoms
Abstract
The electronic structure and magnetic properties of the 2H-NbS2 compound intercalated by Cr, Mn and Fe, have been investigated by means of the Korringa-Kohn-Rostoker (KKR) method. The calculations demonstrate easy plane magneto-crystalline anisotropy (MCA) of Cr1/3NbS2 monotonously decreasing towards the Curie temperature in line with the experimental results. The modification of the electronic structure results in a change of the easy axis from in-plane to out-of-plane. It is shown, that for Cr1/3NbS2 and Mn1/3NbS2 the in-plane MCA and Dzyaloshinskii-Moriya interactions results in a helimagnetic structure along the hexagonal c axis, following the experimental observations. The negative exchange interactions in the Fe1/3NbS2 compound results in a non-collinear frustrated magnetic structure if the MCA is not taken into account. It is shown, however, that a strong MCA along the hexagonal c axis leads to a magnetic ordering referred to as an ordering of the third kind, which was observed experimentally.
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