Marton, P.P.MartonShimada, T.T.ShimadaKitamura, T.T.KitamuraElsässer, C.C.Elsässer2022-03-042022-03-042011https://publica.fraunhofer.de/handle/publica/22642010.1103/PhysRevB.83.0641102-s2.0-79960991118Structures and energies of stoichiometric 3(111)[110], 3(112)[110], 5(201)[010], and 5(301)[010] symmetrical tilt grain boundaries are determined in the tetragonal ferroelectric PbTiO 3 using a combination of first-principles electronic-structure calculations and atomistic shell-model-potential simulations. The focus is on grain boundaries, which are ferroelectric domain walls at the same time. A main result is that it is energetically preferential for a 180° domain wall to reside in the region of a 5 grain boundary. This is interpreted as a more general mechanism for domain-wall pinning in polycrystalline ferroelectric materials.en620530journal article