Dresden 2014 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 51: Electron Theory of Magnetism
MA 51.7: Vortrag
Freitag, 4. April 2014, 11:00–11:15, HSZ 401
Electronic structure and magnetic properties of Cr-Sb compounds with NiAs structure — •Sergiy Mankovsky1, Gerhard Kuhn1, Svitlana Polesya1, Matthias Regus2, Wolfgang Bensch2, and Hubert Ebert1 — 1Dept. Chemie/Physikalische Chemie, Universität München, Butenandtstr. 5-13,
D-81377 München, Deutschland — 2Institut für Anorganische Chemie, Christian-Albrechts-Universität zu Kiel, Max-Eyth-Str. 2,
D-24118 Kiel, Deutschland
The electronic structure and magnetic properties of binary Cr-Sb compounds with NiAs crystal structure have been investigated via Density Functional Theory (DFT) band structure calculations using the Korringa-Kohn-Rostoker Green function (KKR-GF) method. The finite temperature magnetic properties were studied by means of Monte Carlo simulations based on the Heisenberg model with the exchange coupling parameters calculated from first principles. The modification of the properties of Cr-Sb compounds due to substitution of Cr by 3d-elements is also studied. In particular, the magnetic phase diagram of the Cr1−xMnxSb alloy system with NiAs structure was calculated. At low temperatures, it shows stable collinear FM and AFM states for the Mn- and Cr-rich sides, respectively, and a non-collinear magnetic structure in the middle region of concentrations. These findings are fully in line with experimental data.