2025/06/02 by Wahib Aggoune, Matthias Scheffler, Aggoune, Wahib +1
Materials Science · #Diamond and Carbon-based Materials Research #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Ferroelectric and Piezoelectric Materials #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2506.01433
openalex publication_date 2025/06/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Perovskites with tunable and switchable polarization hold immense promise for unlocking novel functionalities. Using density-functional theory, we reveal that intrinsic defects can induce, enhance, and control polarization in non-ferroelectric perovskites, with SrTiO3 as our model system. At high defect concentrations, these systems exhibit strong spontaneous polarization - comparable to that of conventional ferroelectrics. Crucially, this polarization is switchable, enabled by the inherent symmetry-equivalence of defect sites in SrTiO3. Strikingly, polarization switching not only reverses the polarization direction and modulates its magnitude but also modifies the spatial distribution of localized defect states. This dynamic behavior points to unprecedented responses to external stimuli, opening new avenues for defect-engineered materials design.