Ab initiostudy of BaTiO3surfaces

Abstract

We have carried out first-principles total-energy calculations of (001) surfaces of the tetragonal and cubic phases of BaTiO${}_3$. Both BaO-terminated (type I) and TiO${}_2$-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.