First-principle modelling of the ferroelectric switching in BaTiO3: concurrent switching versus domain wall motion

The ferroelectric switching phenomenon has been investigated on a BaTiO3 supercell in the tetragonal state using a first-principles density functional theory. The study shows that a consecutive reversal of polarization via switching of adjacent elementary unit cells is energetically more favourable than the single domain switching. The results thus explain the energetic rationality for the domain wall formation in an ideal structure without the …