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DF: Fachverband Dielektrische Festkörper
DF 8: Multiferroics III (jointly with MA, DS, KR, TT)
DF 8.11: Vortrag
Dienstag, 27. März 2012, 12:15–12:30, EB 301
Ab initio calculations of the magnetic properties of ordered perovskites — •Igor Maznichenko1, Alberto Marmodoro2, Martin Lüders3, Zdzislawa Szotek3, Walter Temmerman3, Ingrid Mertig1,2, and Arthur Ernst2 — 1Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle (Saale), Germany — 2Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle (Saale), Germany — 3Daresbury Laboratory, Daresbury, Warrington WA4 4AD, Cheshire, United Kingdom
Perovskites are of particular interest in condensed matter physics due to their remarkable electronic and magnetic properties. Colossal magnetoresistance, ferroelectricity, multiferroicity, superconductivity, charge ordering, orbital ordering, metal-insulator transition, Jahn-Teller, and other effects are observed in perovskites. All these properties are strongly depending on the type of cations. Here we present a first-principles study of electronic and magnetic properties of La2/3Sr1/3MnO3 (LSMO), which is a strongly correlated 3d transition metal oxide with a Curie temperature of 370 K. For varying La/Sr ratios different types of antiferromagnetism are observed. Using a self-consistent KKR Green function method, we show how the electronic and magnetic properties of LSMO depend on the valency of Mn, ordering of different cations in the lattice, and their relative orientation to each other. The influence of the Mn–O–Mn angle on the double-exchange coupling was examined.