DFT Study of Structural and Electronic Properties of TiN/AlN/TiN Interlayer

摘要

First-principles calculations were carried out by means of the pseudopotential method, employing computational Quantum ESPRESO code within density functional theory, for study the structural and electronic properties of the TiN/AlN/TiN interlayer in the rock-salt (NaCl) structure. We found that the bulk modullus of the interlayer is high. In addition, we found that interlayer is energetically stable, with a formation energy of - 2.0 eV/cell. The density states reveal that interlayer have a metallic behavior, this metallic behavior come from hybridization between 3d-Ti and 2p-N orbitals, which are responsible of the high hardness of interlayer.