Berlin 2015 – wissenschaftliches Programm

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KR: Fachgruppe Kristallographie

KR 4: Multiferroics I (DF jointly with DS, KR, MA, TT)

KR 4.3: Vortrag

Mittwoch, 18. März 2015, 10:00–10:15, EB 107

Biquadratic and four-spin ring interactions in orthorhombic perovskite manganites — •Natalya Fedorova, Andrea Scaramucci, Claude Ederer, and Nicola A. Spaldin — ETH Zurich, Materials Theory, Wolfgang-Pauli-Strasse 27, CH-8093, Zurich, Switzerland

We use ab initio electronic structure calculations, based on DFT within the GGA+U approximation, to estimate the microscopic exchange interactions in the series of orthorhombic perovskite manganites (o-RMnO₃), in order to find a model Hamiltonian which can provide an accurate description of the magnetism in these materials. At low temperatures o-RMnO₃ with small radii of R cations (therefore, large octahedral tiltings) demonstrate a spiral or E-type antiferromagnetic orderings (E-AFM), which drive their multiferroic properties. Usually the establishment of such magnetic orderings is explained within the framework of a Heisenberg model with competing nearest-neighboring (NN) and next-nearest-neighboring exchange interactions. However, we find that the mapping the results of ab initio calculations onto the Heisenberg Hamiltonian for o-RMnO₃ show a clear deviation from the Heisenberg-like behavior. We demonstrate that this deviation can be explained only by the presence of biquadratic and four-spin ring exchange couplings and show that they have the strongest effect in compounds where NN exchange interactions are weakened, for example, due to large octahedral tiltings.