Vacancy-dependent stability of cubic and wurtzite Ti1−xAlxN

While it is well-known that supersaturated cubic-structured Ti1−xAlxN can be prepared by physical vapor deposition, the impact of point defects on formation process and cubic to wurtzite transition is largely unexplored. Irrespective of point defects, ab initio calculations correctly predict the Al concentration of the cubic to wurtzite transition. By means of density functional theory we show that vacancies on metal and/or non-metal sites only slightly affect the cubic to wurtzite transition region, whereas they clearly affect the physical properties.