Ab initio study of BaTiO3 and PbTiO3 surfaces in external electric fields

Details Ab initio study of BaTiO3 and PbTiO3 surfaces in external electric fields Ab initio study of BaTiO3 and PbTiO3 surfaces in external electric fields

2000-09-20

arxiv.org/abs/cond-mat/0009288v2

Physics

Condensed Matter

Materials Science

10 pages, two-column style with 10 postscript figures embedded. Uses REVTEX and epsf macros

Scientific paper

10.1103/PhysRevB.63.205426

For the ferroelectric perovskite compounds BaTiO3 and PbTiO3, 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.

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