Defect-driven switchable polarization in SrTiO 3

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 nonferroelectric perovskites, with <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"> <a:msub> <a:mi>SrTiO</a:mi> <a:mn>3</a:mn> </a:msub> </a:math> 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 <b:math xmlns:b="http://www.w3.org/1998/Math/MathML"> <b:msub> <b:mi>SrTiO</b:mi> <b:mn>3</b:mn> </b:msub> </b:math> . 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.