Origin of the Bloch-type polarization components at the 180° domain walls in ferroelectric PbTiO₃

Determination of atomic and electronic structures of ferroelectric domain walls is crucial to understand and explore their unusual properties. Using first-principles calculations based on the density functional theory, we explored the atomic and electronic structures of 180° domain walls in PbTiO₃, in order to understand the origin of Bloch-type polarization components. It is found that Bloch-type polarization components originate from the large displacements of Pb atoms and the Pb-O hybridization at the domain walls. The development of Bloch-type polarization components significantly reduce the domain wall energies and change the Peierls barriers of domain wall motion in different orientations