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Berlin 2015 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 23: Magnetic Heuslers, Half-Metals, Semiconductors, and Oxides (organized by MA)

TT 23.6: Talk

Monday, March 16, 2015, 16:15–16:30, H 1012

Ab initio study of the magnetic properties of Sr2FeMoO6 with defects — •Martin Hoffmann1,2, Victor N. Antonov3, Wolfram Hergert1, Arthur Ernst2,4, and Lev Bekenov31Martin Luther University Halle Wittenberg, Germany — 2Max Planck Institute of Microstructure Physics, Halle, Germany — 3Institute for Metal Physics, Kiev, Ukraine — 4University Leipzig, Germany

We used first-principle calculations with the Korringa-Kohn-Rostoker Green function method to systematically investigate the electronic and magnetic properties of Sr2FeMoO6 (SFMO). We applied self-interaction correction and GGA+U to take into account the correlation effects and obtain the half-metallic nature of the material. The Curie temperature TC was obtained from calculated magnetic exchange interactions which were used in a Monte Carlo simulation.

For a continuously increasing U parameter, SFMO became half-metallic but the TC decreased below the reported values for bulk SFMO. We investigated possibilities to find a better agreement with experiment. This might be shortcomings in the description of the electronic structure, changes in the valency of Fe or the appearance of defects like antisite disorder and oxygen vacancies.

In addition, x-ray absorption spectra were simulated with the linear muffin-tin orbital method and compared to experimental results. A good agreement was only obtained by considering a contribution of Fe2+ and oxygen vacancies.

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