Ab-initio study of BaTiO3 surfaces

Details Ab-initio study of BaTiO3 surfaces Ab-initio study of BaTiO3 surfaces

1997-02-21

arxiv.org/abs/cond-mat/9702197v1

Physics

Condensed Matter

Materials Science

8 pages, two-column style with 4 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.phys

Scientific paper

10.1103/PhysRevB.56.1625

We have carried out first-principles total-energy calculations of (001) surfaces of the tetragonal and cubic phases of BaTiO3. Both BaO-terminated (type I) and TiO2-terminated (type II) surfaces are considered, and the atomic configurations have been fully relaxed. We found no deep-gap surface states for any of the surfaces, in agreement with previous theoretical studies. However, the gap is reduced for the type-II surface, especially in the cubic phase. The surface relaxation energies are found to be substantial, i.e., many times larger than the bulk ferroelectric well depth. Nevertheless, the influence of the surface upon the ferroelectric order parameter is modest; we find only a small enhancement of the ferroelectricity near the surface.

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