Electronic properties and bonding configuration at the TiN/MgO(001) interface

Growth modes of a TiN thin film, epitaxially grown on MgO(001) substrate, have been proposed on the basis of transmission electron microscopic observation and theoretical calculations. The first-principle plane wave pseudopotential method, based on density functional theory, is applied to calculate electronic properties and bonding configurations at the interface. The theoretical calculations within framework of the observed orientation relationships show that cation-anion bonding across the TiN/MgO(001) interface is favorable. Interfacial structures for this heteroepitaxial system have been established.