Our study delved into a theoretical exploration of charged domain walls in ferroelectric PbTiO3, which were compensated by randomly distributed immobile charge defects located within a relatively broad slab. To achieve this, we employed a combination of atomistic shell-model simulations and continuous phase-field simulations based on the Ginzburg-Landau-Devonshire model. Our findings showed that domain walls form a zigzag pattern, and we examined their properties across a broad range of compensation-region widths, ranging from a few nanometers to over 100 nm, focusing in particular on understanding the zigzag modulation lengths in terms of material properties of PbTiO3. The zigzag formation is accompanied by a local ferroelectric-polarization rotation, which we proposed as an efficient mechanism for local charge compensation. Our study provides a new understanding of the behavior of charged domain walls in ferroelectric materials and highlights the significance of the considered compensation charges in their formation. The insights gained from our study may contribute to the development of advanced ferroelectric materials with applications in the field of smart-materials for electronics.
Contact person: Pavel Marton