Density functional super-cell calculations were carried out using a mixed-basis pseudopotential method for the Σ3 (111)[1¯10] symmetrical tilt grain boundary in strontium titanate as a prototype planar defect in an electroceramic material. A low grain-boundary energy of 520mJ/m2 was deduced.

Density Functional Study of the Σ3 (111) [11̄0] Symmetrical Tilt Grain Boundary in SrTiO3. S.Hutt, S.Köstlmeier, C.Elsässer: Journal of Physics - Condensed Matter, 2001, 13[18], 3949-60