Fig. 3: Dipolar mode distribution for a PbTiO3 multidomain with domain walls.
From: Active learning of effective Hamiltonian for super-large-scale atomic structures
a Initial configuration. Here, the blue planes refer to the domain walls, the green and purple arrows indicate the polarization directions in the domains and the domain walls, respectively. b x-component of local dipolar mode in the configuration after simulated annealing, as a function of position along the z-axis (in the unit of five-atom perovskite unit cell). c Same as b, but for the y-component.