Physical Properties of TiNAIN Multilayer ab-initio Study

摘要

ab-initio calculations were carried out by means of the pseudopotential method, employing computational Quantum Wien2k code in the framework density functional theory, for study the structural and electronic properties of the 1×1-TiN/AlN multilayer. We found that the bulk modullus of the multilayer in high. In addition, the density states reveal that multilayer have a metallic behavior, this metallic behavior is mainly dominated by 3d-Ti orbitals.