Cu+ diffusion and interionic potentials for Cu+ in alkali halides

Short-range interionic potentials for the substitutional Cu+ ion in alkali fluorides and chlorides are derived using a methodology that provides self-consistent electronic-structure treatment of a molecular cluster of ions that includes the impurity, embedded in a shell model lattice. The derived potentials are used to calculate the activation energy for Cu+ diffusion by the cation vacancy mechanism in these materials. For the only case where an experimental value is available, namely, KCl:Cu+, satisfactory agreement is found. © 1988 The American Physical Society