Diffusion of transition-metal impurities in silicon

Diffusion of 3d transition-metal impurities in silicon has been theoretically studied. The chemical trend in the diffusion barrier over all the elements is well reproduced by ab initio pseudopotential method. However, for heavier elements, the energy barriers are so low that the effect of the kinetic energy of atoms cannot be ignored. Various related energies are investigated by taking Cu as an example. The conditions for the presence of substitutional Cu are given.