First principles calculations of interfacial properties and electronic structure of the AlN(0001)/Ti(0001) interface

The first principles calculations were performed to obtain the ideal work of separation (W-sep), electronic structure and the bonding nature of the AlN(0 0 0 1)/Ti(0 0 01) interface. Taking into account two terminations of AlN(0 0 01) and different stacking sequences, six possible interface models were investigated. The W-sep and interfacial distance indicated (d(0)) that terminated structure and stacking sequence both played a significant role on the interfacial stability. Moreover, the N-terminated interfaces with TL stacking sequence presented larger W-sep and shorter d(0) than other structures. Furthermore, the electronic structure suggested that the strongest covalent interfacial bond is largely affected by the N-p and Ti-d hybridizations.