Ab initio study of BaTiO 3 and PbTiO 3 surfaces in external electric fields

By Bernd Meyer, D. Vanderbilt. 2000

254 citations recorded by the source corpus.

For the ferroelectric perovskite compounds ${\mathrm{BaTiO}}_{3}$ and ${\mathrm{PbTiO}}_{3},$ we have studied the effects of external electric fields on the structural properties of the (001) surfaces. The field-induced changes in the surface interlayer spacings and bucklings have been calculated using a first-principles ultrasoft-pseudopotential approach, and the change of the polarization and the ferroelectric distortions in the surface layers have been obtained. The surfaces are represented by periodically repeated slabs, and an external dipole layer is included in the vacuum region of the supercells to control the electric field normal to the surfaces. The influence of the electrical boundary conditions on the ferroelectric properties of the slabs is discussed. In the case of a vanishing internal electric field, our study indicates that even very thin slabs can show a ferroelectric instability.

Subfields: Biomedical Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/e146489a48c333a4bb46c42b56a05a949c126bf1

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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): “Regarding surface relaxations and energies, it was found in Meyer and Vanderbilt, 2001 that the two compounds are quite similar.”