Regensburg 2019 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 26: Spin dynamics and transport
MA 26.8: Vortrag
Mittwoch, 3. April 2019, 11:30–11:45, H37
Magnetic and transport properties of the transition metal dichalcogenides intercalated by 3d-elements — •S. Polesya1, S. Mankovsky1, S. Mangelsen2, W. Bensch2, S. Medvedev3, and Hubert Ebert1 — 1Dept. Chemistry, LMU Munich, D-81377 Munich, Germany — 2Institute of Inorganic Chemistry, 24118 Kiel, Germany — 3Max Planck Inst. for Chem. Physics of Solids, 01187 Dresden, Germany
The magnetic and transport properties of the 2H−NbS2 and 2H−TaS2 compounds intercalated by 3d-elements have been investigated by first-principles calculations of the electronic structure using the Korringa-Kohn-Rostoker (KKR) method. We focus on the systems with 33% and 25% of intercalation which allow the formation of ordered phases characterized by √3 × √3 and 2 × 2 in-plane arrangements of the magnetic atoms, respectively. The calculations have been performed both for stoichiometric composition as well as taking into account small deviation from stoichiometry to investigate its impact on the magnetic and transport properties. The ground state magnetic structure as well as finite temperature magnetic properties have been studied via Monte Carlo simulations using the exchange coupling parameters calculated from first principles. The Kubo-Greenwood linear response formalism was used to calculate the temperature dependent electrical resistivities of the systems, both for ambient pressure as well as function of the increasing pressure. The calculated results are in rather good agreement with the available experimental data.