Surface structure of SrTiO3(100)-(square root of 5 x square root of 5) - R26.6 degrees

Atomic and electronic structures of the SrTiO3(100)-(square root of 5 x square root of 5) - R26.6 degrees surface are studied by using scanning tunneling microscopy (STM) and noncontact atomic force microscopy (NC-AFM). Instead of the well established oxygen vacancy model, it is found that a structural model, consisting of an ordered Sr adatom at the oxygen fourfold site of a TiO2 terminated layer, can explain the experimental results very well. We theoretically simulate the model cluster with the first-principles total-energy calculation. Calculated density of states and images for STM and NC-AFM are in good agreement with the experimental results.