Migration barriers of intrinsic defects in cubic indium oxide were calculated by means of first-principles calculations within density-functional theory using the nudged-elastic-band method. Within the open C-type (bixbyite) structure of In2O3 there was a large variety of distinct migration paths involving the fourth-neighbor shell. Effective migration energies and diffusion length were calculated by means of kinetic Monte Carlo simulations. It was shown that cation barriers had generally higher migration energies as compared to oxygen defects, which diffused via correlated jumps. Moreover, there were distinct diffusion paths for anion and cation interstitials while structural vacancies within the bixbyite structure did not give rise to an enhanced diffusion,

Ab Initio Modeling of Diffusion in Indium Oxide. P.Ágoston, K.Albe: Physical Review B, 2010, 81[19], 195205