Diffusion mechanism of bound Schottky defect in magnesium oxide

In simple ionic crystals, intrinsic point defects must satisfy electrical neutrality and exist as Schottky defects. magnesium oxide (MgO), a defect is then combination of anionic cationic vacancies. Since vacancies are charged, the stable configuration corresponds to bound pair opposite signs. this study, we investigate kinetics formation migration such on long timescales reaching in some cases thousands seconds using kinetic activation-relaxation technique, an off-lattice Monte Carlo method with event catalog built on-the-fly during static molecular simulations. We show that diffusion involves bounded first third neighbor sites crystal structure apparent energy which cannot be inferred from energies expected isolated Overall, study gives insights constraints oxygen mechanism reported experimentally high-purity MgO samples.