First-principles pseudopotential calculations were performed to investigate an atomistic model of N diffusion in Si crystal. The calculated activation energy of the N diffusion agrees fairly well with the experimental value of a N pair, at least as far as the processes in which one of the N atoms moves first and then the other follows were concerned.

Atomistic Model of Nitrogen-Pair Diffusion in Silicon. H.Sawada, K.Kawakami, A.Ikari, W.Ohashi: Physical Review B, 2002, 65[7], 075201 (5pp)