Stress-driven reconstruction of an oxide surface: The anatase TiO₂(001)-(1 × 4) surface

The stress-driven reconstruction of the stoichiometric anatase TiO₂(001) surface was investigated using first principles density functional calculations. The occurrence of the reconstruction was rationalized in terms of the relief of the large surface stress present on the unreconstructed surface. The results show that the rows of TiO₃ species replace rows of surface bridging oxygens of the surface leading to a relief of the large surface tensile stress present on that surface.