Facetting and (nx1) reconstructions of SrTiO3(110) surfaces

(n x 1) reconstructions and facetting of the (110) polar surface of SrTiO3 are studied by means of a combination of shell model and density functional calculations. The polarity compensation can be achieved through the formation of {100} nano-facets, which play a crucial role in the reconstruction process. The behaviors of various possible terminations (Sr, Ti, and O) are analyzed, as well as their atomic structure and energetics. Their stability in different chemical environments is discussed, with respect to previous formulations and experimental results. The Sr-terminated surface tends to expose large facets, while the TiO and O terminations are marginally stabilized or even destabilized by (n x 1) reconstructions, respectively. Trend to facetting results from a subtle competition between the thermodynamic stability of the ideal non stoichiometric (n x 1) surfaces, and huge atomic relaxations that contribute to the lowering of the surface energy differently for each termination. (C) 2004 Elsevier B.V. All rights reserved.