Berlin 2012 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 13: Computational Materials Modelling III - Alloys
MM 13.3: Vortrag
Montag, 26. März 2012, 16:15–16:30, TC 006
Theoretical investigation of Cr-Sb compounds - structure and magnetic properties — •G. Kuhn1, S. Mankovsky1, S. Polesya1, H. Ebert1, M. Regus2, and W. Bensch2 — 1Universität München, Department Chemie, Butenandtstr. 5-13, D-81377 München, Germany — 2Christian-Albrechts-Universität, Institut für Anorganische Chemie, Max-Eyth-Straße 2, 24118 Kiel, Germany
We present a theoretical investigation of structural and magnetic properties of Cr-Sb compounds on the basis of ab-initio electronic structure calculations using the KKR Green’s function method. Various compounds with different Cr:Sb ratio have been considered: Cr3Sb in β-tungsten-structure, CrSb in NiAs-, NaCl-, Wurtzite- and Zincblende-structure and CrSb2 in marcasite- and CuAl2-structure.
The structural and magnetic stability have been analyzed performing total energy calculations. Magnetic properties of Cr-Sb compounds have been studied via Monte Carlo simulations based on the Heisenberg model with the exchange coupling parameters obtained by electronic structure calculations using the so-called Lichtenstein formula. This gives us both, the ground state magnetic structure of the compounds as well as their critical temperature which are found in rather good agreement with the experiment.