Ab initio study of ferroelectric domain walls in PbTiO3

Details Ab initio study of ferroelectric domain walls in PbTiO3 Ab initio study of ferroelectric domain walls in PbTiO3

2001-09-14

arxiv.org/abs/cond-mat/0109257v1

Physics

Condensed Matter

Materials Science

12 pages, with 9 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/

Scientific paper

10.1103/PhysRevB.65.104111

We have investigated the atomistic structure of the 180-degree and 90-degree domain boundaries in the ferroelectric perovskite compound PbTiO3 using a first-principles ultrasoft-pseudopotential approach. For each case we have computed the position, thickness and creation energy of the domain walls, and an estimate of the barrier height for their motion has been obtained. We find both kinds of domain walls to be very narrow with a similar width of the order of one to two lattice constants. The energy of the 90-dergree domain wall is calculated to be 35 mJ/m^2, about a factor of four lower than the energy of its 180-degree counterpart, and only a miniscule barrier for its motion is found. As a surprising feature we detected a small offset of 0.15-0.2 eV in the electrostatic potential across the 90-degree domain wall.

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