Regensburg 2013 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 59: Computational Materials Modelling - Phase Stability III
MM 59.1: Talk
Thursday, March 14, 2013, 15:45–16:00, H24
Phase diagram of CrxSby - A theoretical study on the structural and magnetic properties — •Gerhard Kuhn1, Svitlana Polesya1, Sergiy Mankovsky1, Hubert Ebert1, Matthias Regus2, and Wolfgang Bensch2 — 1Ludwig-Maximilians-Universität München — 2Christian-Albrechts-Universtität zu Kiel
We present results of first-principles investigations on the electronic structure, magnetic properties and phase stability of stoichiometric CrxSby compounds. The work is based on electronic structure calculations performed within the frame of DFT. The magnetic properties at finite temperature are studied using the Monte Carlo method based on the Heisenberg model.
The focus will be on CrSb2 with marcasite structure exhibiting interesting electronic and magnetic properties. GGA as well as GGA+U calculations have been performed to show the role of local correlation effects, for electronic and magnetic properties. Comparing different types of magnetic order - i.e. ferromagnetic (FM) and anti-ferromagnetic (AFM) order along different directions - we have found in accordance with experiment the AFM order to be the stable one. Furthermore total energy calculations show a phase transition from marcasite to CuAl2-structure for hight pressures according to experimental investigations.
Different types of structures are considered for the Cr3Sb phase that is observed in several experiments. Total energy calculations for the most probable structures were performed to compare their stabilities and properties.