Dresden 2017 – wissenschaftliches Programm
MA 60.4: Vortrag
Freitag, 24. März 2017, 10:15–10:30, HSZ 101
Electronic and magnetic properties of the 2H-NbS2 intercalated by 3d transition elements — •Sergiy Mankovsky1, Svitlana Polesya1, Hubert Ebert1, and Wolfgang Bensch2 — 1Dept. Chemie, Ludwig-Maximilians-Universität München, 81377 München, Germany — 2Inst. für Anorgan. Chemie, Universität Kiel, 24098 Kiel, Germany
The electronic structure and magnetic properties of the 2H-NbS2 compound intercalated by 3d transition elements, have been investigated by means of the Korringa-Kohn-Rostoker (KKR) method. Magnetic torque calculations demonstrate an easy plane magneto-crystalline anisotropy (MCA) for the Cr1/3NbS2 and Mn1/3NbS2 compounds for their ground state at T = 0 K. Going from the Cr and Mn to the Fe intercalated system, the modification of the electronic structure results in a change of the uniaxial MCA from the in-plane to the out-of-plane anisotropy. 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; in line with experiment. 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. However, a strong MCA along the hexagonal c axis leads – as observed experimentally – to a magnetic ordering referred to as ordering of the third kind.