First-principles study of rare gas incorporation in titanium nitride

First-principles calculations have been carried out to study the incorporation of rare gas atoms, with a focus on xenon, in titanium nitride. The density functional theory-generalized gradient approximation method has been used to calculate the formation energy of several point defects (vacancies, interstitials, divacancies, Frenkel pairs) and then the incorporation energies of rare gases in these defects. The main results show that nitrogen vacancies are the most probable defects as well as the Schottky defects. Incorporation energy calculations suggest that the most favorable Xe host sites involve vacancies as the Schottky defect with vacancies located on the edge of the cubic lattice. DOI: 10.1103/PhysRevB.87.024104