Theoretical Investigations of Interfaces in Electroceramic Materials

Abstract

Some recent computer modeling studies of grain boundaries in electroceramics are reviewed. The report focuses on rutile and zinc oxide, which both have electronic device applications and describes computational methodologies employed in these investigations, both classical and quantum mechanical. Although the number of calculations is limited, there are indications that undoped symmetric grain boundaries in rutile and zinc oxide are not electrically active whereas doped boundaries do exhibit interface states in the bandgap, which will influence the electrical properties of the material.