Diffusion of 3d transition-metal impurities in Si was theoretically studied. The chemical trend in the diffusion barrier over all the elements was well reproduced by ab initio pseudopotential methods. However, for heavier elements, the energy barriers were so low that the effect of the kinetic energy of atoms could not be ignored. Various related energies were investigated by taking Cu as an example. The conditions for the presence of substitutional Cu were defined.

Diffusion of Transition-Metal Impurities in Silicon. K.Matsukawa, K.Shirai, H.Yamaguchi, H.Katayama-Yoshida: Physica B, 2007, 401-402, 151-4