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Atomic Scale Models for Grain Boundary Potentials in Perovskites

Polycrystalline perovskite oxides exhibit a wide variety of properties, such as ferro-electricity, mixed conductivity and high-Tc superconductivity (HTS). In this study, a nominally undoped 58° [001] grain boundary in SrTiO3 is used as a simple model system to estimate the changes in atomic structure and composition that occur at perovskite grain boundaries. Using the results from extensive analytical scanning transmission electron microscope (STEM) analyses, the intrinsic electrostatic potential at the SrTiO3 grain boundary has been estimated and is in excellent agreement with the transport properties reported in the literature. Theoretical calculations based on these results for the similarly structured HTS material, YBa2Cu3O7 (YBCO), show that the presence of this potential can naturally explain the widely observed transport properties of HTS grain boundaries.