The authors discuss the relaxation, reconstruction and dynamics of both (001) surfaces of SrTiO3 (SrO and TiO2 surfaces) in the framework of shell models. The treatment of the SrO surface on the basis of a bulk shell model led to relaxation- and surface-dynamical results, the former of which were in good agreement with low-energy electron diffraction measurements. However, for the TiO2 surface, surface-related changes in the Ti-O short-range interactions have to be introduced in the model in order to obtain agreement with the low-energy electron diffraction results, as well as to assure dynamical stability of this surface. Both surfaces exhibited soft-mode behaviour which, upon lowering the temperature, led to surface reconstruction that takes place prior to the antiferrodistortive transition of the bulk.

Surface Relaxation, Surface Reconstruction and Surface Dynamics Close to the Antiferrodistortive Phase Transition of SrTiO3(001) Slabs with Free SrO and TiO2 Surfaces. J.Prade, U.Schroder, W.Kress, F.W.de Wette, A.D.Kulkarni: Journal of Physics - Condensed Matter, 1993, 5[1], 1-12