Theoretical investigations of interfaces in electroceramic materials

Some recent computer modeling studies of grain boundaries in electroceramic s are reviewed. The report focuses on rutile and zinc oxide, which both hav e electronic device applications and describes computational methodologies employed in these investigations, both classical and quantum mechanical. Al though the number of calculations is limited, there nle indications that un doped symmetric grain boundaries in rutile and inc oxide are not electrical ly active whereas doped boundaries do exhibit interface states in the band- gap which will influence the electrical properties of the material.