Abstract
Density functional supercell calculations were carried out by amixed-basis pseudopotential method for the Σ3 (111)[11̄0] symmetrical tilt grain boundary in strontium titanate,SrTiO3, as a prototype planar defect in an electro-ceramicmaterial. A low grain boundary energy of 0.52 J m-2 wasobtained. Minor structural relaxations compared to the coincidencesite lattice model are obtained close to the grain boundary plane bytheory and previous experiment. Within the limits of the rathersmall supercell model employed in the calculations, the calculatedgeometric structure agrees well with the experimental one. Ananalysis of calculated local electron densities of states shows thatthe perturbation due to the grain boundary is localized in the nearvicinity of the boundary plane. From the present results for thesmall supercell model, there is no evidence for the build-up of aspace-charge layer at this highly ordered and undoped twin boundaryin SrTiO3.
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