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FM: Fachverband Funktionsmaterialien

FM 11: Poster Session Functional Materials

FM 11.8: Poster

Dienstag, 10. März 2026, 18:00–20:30, P4

Strain-driven phonon instabilities in BaSnO3 — •Benyao Sun and Anna Grünebohm — Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, Germany

The perovskite BaSnO3(BSO) has attracted extensive research interest due to its favorable properties, including non-toxicity, high thermal stability, and distinctive electronic characteristics. However, bulk BSO is generally non-ferroelectric, limiting its applications. Fortunately, strain engineering can induce ferroelectricity by tuning the perovskite structure. For example, strain-induced tetragonality leads to a large dipole moment and, consequently, to a high polarization in strained ferroelectrics [1]. BSO exhibits ferroelectric polarization under applied epitaxial strain [2]. Strain-induced ferroelectricity in BSO has been studied, but phonon-spectrum analyses under sustained strain remain limited. In our work, we carry out a systematic study of the phonon instabilities of BSO under compressive strain. We calculate the critical compressive strain at which soft modes appear in the phonon dispersion of BSO, analyze the contributions of the polar mode and the antiferrodistortive mode to the ferroelectricity as well as the couplings between different soft modes, and also discuss the effect of an external electric field on these soft modes.

[1] Zeches,R.J.et al.Science 2009, 326,977-980.

[2] Zhang,Y.et al.Phys.Chem.Chem.Phys.2017,19, 26047-26055.

Keywords: perovskite; strain engineering; phonon instabilities; ferroelectricity; electric field