First-principles study of oxygen-vacancy pinning of domain walls in PbTiO 3

By Lixin He, D. Vanderbilt. 2003

227 citations recorded by the source corpus.

We have investigated the interaction of oxygen vacancies and $180\ifmmode^\circ\else\textdegree\fi{}$ domain walls in tetragonal ${\mathrm{PbTiO}}_{3}$ 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.

Subfields: Biomedical Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/9a7eb5bf16a85a3a43db6a118c3f7f1269cff64a

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In Biomedical Engineering

1. K. Rabe
2. J. Scott
3. M. Dawber

In Materials Chemistry

1. K. Rabe
2. J. Scott
3. M. Dawber
4. J. Triscone
5. Ramamoorthy Ramesh

Citations in the corpus

• Physics of thin-film ferroelectric oxides (2005, background): “…2004; Betsuyaku et al., 2001; Man and Feng, 2002; Park, 2003; Park and Chadi, 1998; Poykko and Chadi, 2000; Robertson, 2003), domain walls (He and Vanderbilt, 2003; Meyer and Vanderbilt, 2002; Poykko and Chadi, 2000) and non-stoichiometric planar defects such as antiphase domain…”