Dresden 2026 – wissenschaftliches Programm
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FM: Fachverband Funktionsmaterialien
FM 11: Poster Session Functional Materials
FM 11.22: Poster
Dienstag, 10. März 2026, 18:00–20:30, P4
Ferroelectric domain shapes in LiNbO3 and LiTaO3 from a revised Ising model — •Jonas Paul1, Leonard Verhoff2, and Simone Sanna1 — 1Justus-Liebig-Universität Giessen, Giessen, Germany — 2Technische Universität Wien, Wien, Austria
Lithium niobate (LN) and lithium tantalate (LT) are both ferroelectric materials whose domains can be influenced by external electric fields. While both crystallize within the same symmetry group (R3c), congruent LN and LT form different domain shapes as experimentally observed [1]. DFT calculations could explain the domain shapes of LN and LT via calculations of the domain wall energy [2], however, knowledge about build-up of domain shapes in mixed lithium niobate-tantalate (LNT) mixed crystals is still lacking.
In this contribution, we demonstrate that the domain build-up in LNT can be modeled with a modified Ising model and performed Monte Carlo and Greedy calculations to simulate the domain growth. We show that an additional interaction term in the Ising model determines the characteristic domain shape. Furthermore, we employ Greedy simulations for different parameters, obtaining a phase diagram for the domain shape transition. In consequence, we predict domain shapes for LN, LT, and LNT mixed crystals.
[1] D. A. Scrymgeour et al., Phys. Rev. B 71, 184110 (2005)
[2] D. Lee et al., Aplied Physics Letter 98, 092903 (2011)
Keywords: Lithium niobat; Lithium tantalate; Domain wall; Ising model