Regensburg 2013 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 59: Computational Materials Modelling - Phase Stability III

MM 59.1: Vortrag

Donnerstag, 14. März 2013, 15:45–16:00, H24

Phase diagram of Cr_xSb_y - 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 Cr_xSb_y 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.