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Mankovsky, S.; Polesya, S.; Ebert, H.; Bensch, W. (2016): Electronic and magnetic properties of 2H-NbS2 intercalated by 3d transition metals. In: Physical Review B, Vol. 94, Nr. 18, 184430
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The electronic structure and magnetic properties of the 2H-NbS2 compound intercalated by Cr, Mn, and Fe, respectively, have been investigated by means of the Korringa-Kohn-Rostoker method. Magnetic torque calculations result in an easy plane magnetocrystalline anisotropy (MCA) of Cr1/3NbS2 for the ground state (T = 0 K). Relativistic disorder local moment calculations show that the corresponding anisotropy constant decreases monotonously with rising temperature in line with experiment. Going from the Cr and Mn to the Fe intercalated system, 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 give rise to a helimagnetic structure along the hexagonal c axis, following the experimental observations. The negative exchange interactions in the Fe1/3NbS2 compound result in a noncollinear 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.