Herger R Willmott PR Bunk O Schlepütz CM Patterson BD Delley B 2007 We report the first complete determination, using surface x-ray diffraction, of the surface structure of TiO2-terminated SrTiO3(001), both at room temperature in vacuum, and also hot, under typical conditions used for thin film growth. The cold structure consists of a mixture of a (1x1) relaxation and (2x1) and (2x2) reconstructions. The latter disappear over several minutes upon heating. The structures are best modeled by a TiO2-rich surface similar to that proposed by Erdman et al. [Nature (London) 419, 55 (2002).10.1038/nature01010]. Both reconstructions have been shown by density functional theory to be energetically favorable. The calculated (1x1) surface energy is higher, indicating that it may be a disordered mixture of the reconstructions. Atomic displacements are significant down to three unit cells, which may have important implications on possible surface ferroelectric phenomena in SrTiO3. application/pdf https://sonar.ch/global/documents/126682 eng info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevLett.98.076102 info:eu-repo/semantics/altIdentifier/pmid/17359038 info:eu-repo/semantics/openAccess Physical review letters. - 2007 Surface of strontium titanate. http://purl.org/coar/resource_type/c_6501