<i>Ab initio</i> study of 180° domain wall energy and structure in PbTiO3

Abstract

We have calculated the electronic and atomic structures for 180° domain walls in PbTiO3 using a first-principles total energy method. Domain walls are found to be Pb centered and extremely narrow with a width of only about two lattice constants. The energy density of a domain wall is calculated to be 0.1–0.2 J/m2.