Communications Materials volume 6, Article number: 161 (2025)

Domain structures play a crucial role in the electric, mechanical, and other properties of ferroelectric materials. In this study, we uncover the physical origins of the enigmatic zigzag domain structure in the prototypical multiferroic material BiFeO₃. Using phase-field simulations within the Landau-Ginzburg-Devonshire framework, we demonstrate that spatially-homogeneous defect charges result in domain structures that closely resemble those observed experimentally. The acquired understanding of the underlying physics of pyramidal-domain formation may enable the engineering of new materials with self-assembled domain structures exhibiting defined domain periodicity at the nanometer scale, opening avenues for advanced applications.