A first-principles study of oxygen vacancy pinning of domain walls in PbTiO3

Details A first-principles study of oxygen vacancy pinning of domain walls in PbTiO3 A first-principles study of oxygen vacancy pinning of domain walls in PbTiO3

2003-05-12

arxiv.org/abs/cond-mat/0305224v1

Physics

Condensed Matter

Materials Science

8 pages, with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~

Scientific paper

10.1103/PhysRevB.68.134103

We have investigated the interaction of oxygen vacancies and 180-degree domain walls in tetragonal PbTiO3 using density-functional theory. Our calculations indicate that the vacancies do have a lower formation energy in the domain wall than in the bulk, thereby confirming the tendency of these defects to migrate to, and pin, the domain walls. The pinning energies are reported for each of the three possible orientations of the original Ti-O-Ti bonds, and attempts to model the results with simple continuum models are discussed.

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