Dresden 2014 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MA: Fachverband Magnetismus
MA 42: Magnetic Materials III
MA 42.6: Vortrag
Donnerstag, 3. April 2014, 16:30–16:45, HSZ 04
Theoretical investigations on the phase diagram of Cr-Sb and Cr-V-Sb — •Gerhard Kuhn1, Svitlana Polesya1, Sergiy Mankovsky1, Hubert Ebert1, Matthias Regus2, and Wolfgang Bensch2 — 1Ludwig-Maximilians-Universität München — 2Christian-Albrechts-Universtität zu Kiel
Investigations on the phase diagram of Cr-Sb, especially Cr3Sb have been performed, using the Munich KKR package, that combines density functional theory (DFT) with an all electron Green’s function (GF) method. Nonstoichiometric systems have been dealt with by means of the coherent potential approximations (CPA). To investigate temperature dependent magnetic properties Monte Carlo (MC) simulations based on the exchange coupling constants Jij calculated by Lichtenstein’s formula have been performed.
While the Cr3Si-structure, that is assumed to be the ground state, is a simple paramagnet, different possible meta-stable structures, especially the Cr3Sb DO3 phase and the Heusler-like Cr2VSb phase, show interesting half-metallic behavior. It can be shown, that in both cases the magnetic moments behave according to the Slater-Pauling-rules. Calculations show that the half-metalicity as well as the Slater-Pauling behavior is destroyed for V2CrSb and V3Sb. The ferri-magnetic order of the system can be explained by the anti-ferromagnetic interactions between Cr-atoms with different spin. The critical Temperatures TC have been calculated for different lattice constants. In addition the Gilbert damping parameter have been calculated for the investigated system.