Surface structure of strontium titanate.

Perfect and defective surface structures for (001) SrTiO3 are determined in considering a supercell with 11 atomic layers using the first-principles calculations. The amplitude of the surface rumpling for the SrO-terminated surface is much larger than that for the TiO2-terminated surface, although both SrO- and TiO2-terminated surfaces are stable for a comparable range of the TiO2 chemical potential. The distance between the first and second planes compresses while that of the second and third planes expands due to the relaxation of the slab. The top sites of the oxygen atoms of SrO-termined surface and the fourfold symmetry hollow sites of TiO2-termined surface are favorable for Ti or Sr adsorbate. The relative stability of the defect species or reactions varies with the equilibrium conditions. The dominant surface defect is Ti substitutional defect and a TiO–TiO2 double layers may form at the surface, which has been confirmed by experiments. [ABSTRACT FROM AUTHOR]