Atomic-scale characterization of the SrTiO3 Σ3 (112) [(1)over-bar10] grain boundary

The strontium titanate Sigma 3 (112) [(1) over bar 10] grain boundary has been investigated using aberration-corrected high-resolution transmission electron microscopy and exit wave-function reconstruction. By quantitatively comparing the experimental exit wave phase with that expected from relaxed model structures obtained by density-functional theory, it has been possible to differentiate between two proposed structures not significantly different in their calculated energies, and to deduce information about three-dimensional atomic arrangements near the boundary using the reconstructed exit wave-function phase.