Effect of finite domain-wall width on the domain structures of epitaxial ferroelectric and ferroelastic thin films

A theory of domain (twin) structures, which takes into account the finite width of domain walls, is developed for epitaxial ferroelectric and ferroelastic thin films. The theory is based on the dislocation-disclination modeling of the sources of mechanical stresses in polydomain films. Calculations are performed for an orthorhombic or tetragonal film grown on a dissimilar orthorhombic, tetragonal, or cubic substrate. The case of a laminar 90 degrees domain structure with the walls inclined at 45 degrees to the film/substrate interface (c/a/c/a structure in tetragonal films) is considered. A simple dislocation-disclination model is constructed for the junctions of thick domain walls with the film/substrate interface. Using this model, the stress fields in the film and substrate and the associated elastic energy are evaluated. By minimizing the total energy of the material system at a fixed domain-wall width, the equilibrium geometric parameters of a periodic 90 degrees domain structure are calculated. Then the range of stability of this structure in epitaxial films is determined as a function of the wall width. The mechanical restoring forces, which hinder cooperative translational vibrations of thick 90 degrees walls near their equilibrium positions, are also calculated. On this basis, the domain-wall contributions to the dielectric and piezoelectric responses of prepolarized ferroelectric films are evaluated at different wall widths. Finally, the influence of the film straining by the substrate on the equilibrium domain-wall width is analyzed. An increase of the wall width in an epitaxial thin film relative to that in a bulk crystal is predicted. (C) 2001 American Institute of Physics.