Dresden 2026 – scientific programme
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FM: Fachverband Funktionsmaterialien
FM 8: Multiferroics and Magnetoelectric Coupling (joint session MA/FM)
FM 8.1: Talk
Tuesday, March 10, 2026, 09:30–09:45, POT/0112
Electric polarization driven by non-collinear spin alignment: first principles calculations — •Sergiy Mankovsky1,3, Svitlana Polesya1, Jan Minar2, Hongbin Zhang3, and Hubert Ebert1 — 1Ludwig Maximilian University of Munich, Munich, DE — 2University of West Bohemia, Pilsen, CZ — 3TU Darmstadt, Darmstadt, DE
We present an approach for first principles investigations of the spin driven electric polarization in type II multiferroics. We propose a parametrization of the polarization with the parameters calculated using the multiple scattering Green function (KKR-GF) formalism. On this basis, the induced electric polarization of a unit cell can be represented in terms of three-site parameters. Those antisymmetric with respect to a spin permutation can be seen as an ab-initio based counter-part to the phenomenological parameters used in the inverse-DMI model. Beyond to this, our new approach gives direct access to the element- and site-resolved electric polarization. To demonstrate the capability of the approach, we consider several examples, for which the magneto-electric effect is observed either as a consequence of an applied magnetic field (Cr2O3), or as a result of a phase transition to a spin-spiral magnetic state (MnI2 and AgCrO2).
Keywords: DFT calculations; electronic structure; spin-orbit coupling; magneto-electric effect; antiferromagnets