title: Structure and energetics of 180° domain walls in PbTiO3 by density functional theory.
abstract: Density functional theory at the level of the local density approximation with the projector augmented wave method is used to determine the structure of 180° domain walls in tetragonal ferroelectric PbTiO(3). In agreement with previous studies, it is found that PbO-centered {100} walls have lower energies than TiO(2)-centered {100} walls, leading to a Peierls potential barrier for wall motion along <010> of ∼36 mJ m(-2). In addition to the Ising-like polarization along the tetragonal axis, it is found that near the domain wall, there is a small polarization in the wall-normal direction away from the domain wall. These Néel-like contributions to the domain wall are analyzed in terms of the Landau-Ginzburg-Devonshire phenomenological theory for ferroelectrics. Similar characteristics are found for {110} domain walls, where OO-centered walls are energetically more favorable than the PbTiO-centered walls.
authors.affiliation: Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611, USA.
authors.forename: Rakesh K
authors.initials: RK
authors.lastname: Behera
authors.forename: Chan-Woo
authors.initials: CW
authors.lastname: Lee
authors.forename: Donghwa
authors.initials: D
authors.lastname: Lee
authors.forename: Anna N
authors.initials: AN
authors.lastname: Morozovska
authors.forename: Susan B
authors.initials: SB
authors.lastname: Sinnott
authors.forename: Aravind
authors.initials: A
authors.lastname: Asthagiri
authors.forename: Venkatraman
authors.initials: V
authors.lastname: Gopalan
authors.forename: Simon R
authors.initials: SR
authors.lastname: Phillpot