Atomic Structure of Steps on 180^o Ferroelectric Domain Walls in PbTiO_3

Details Atomic Structure of Steps on 180^o Ferroelectric Domain Walls in PbTiO_3 Atomic Structure of Steps on 180^o Ferroelectric Domain Walls in PbTiO_3

2010-12-22

arxiv.org/abs/1012.5118v1

Journal of Applied Physics 108, 084112, 2010

Physics

Condensed Matter

Materials Science

Scientific paper

Using the method of anharmonic lattice statics, we calculate the equilibrium structure of steps on 180^o ferroelectric domain walls (DW) in PbTiO_3. We consider three different types of steps: i) Ti-Ti step that joins a Ti-centered DW to a Ti-centered DW, (ii) Pb-Pb step that joins a Pb-centered DW to a Pb-centered DW, and (iii) Pb-Ti step that joins a Pb-centered DW to a Ti-centered DW. We show that atomic distortions due to these steps broaden a DW but are localized, i.e., they are confined to regions with dimensions of a few lattice spacings. We see that a step locally thickens the domain wall; the defective domain wall is two to three times thicker than the perfect domain wall depending on the step type. We also observe that steps distort the polarization distribution in a mixed Bloch-N\'{e}el like way; polarization rotates out of the domain wall plane near the steps. Our calculations show that Pb-Pb steps have the lowest static energy.

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