Berlin 2024 – wissenschaftliches Programm
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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 13: Focus Session: (Multi-)Ferroic States III
KFM 13.7: Vortrag
Mittwoch, 20. März 2024, 11:50–12:10, EMH 225
Origin of antiferroelectric-like behaviour in a quaternary compound: Multiscale insights from first principles and phase-field simulations — •Muhammad Zeeshan Khalid1, Ivan Ushakov1, Bai-Xiang Xu2, Dennis Meier1, and Sverre Magnus Selbach1 — 1Department of Materials Science and Engineering, Norwegian University of Science and Technology,Trondheim, NO-7491,Norway. — 2Mechanics of Functional Materials, Department of Materials and Geoscience, Technical University of Darmstadt, Darmstadt, 64287, Hessen, Germany
Understanding domain switching behavior in ferroelectric and antiferroelectric materials is pivotal for optimizing their utility in diverse applications. Here, we investigate the domain characteristics of K3Nb3B2O12, which was recently reported to exhibit antiferroelectric-like switching behavior. Employing the ab-initio calculation and the Landau theory , we parameterize the Landau potential, exploring the mechanisms governing the domain switching from the non-centrosymmetric high-temperature P-62m phase to the room-temperature phase Pma21. Following the calculations of phase-field coefficients and potentials, we conduct multiscale simulations to analyze the domain formation and evolution. External electric fields are applied to reproduce the antiferroelectric-like hysteretic switching, providing new insight into the switching dynamics of K3Nb3B2O12 at the level of the domains.
Keywords: Ferroelectric; Phase-field modeling; DFT; hysterisis loop; Landau theory