Diffusion of one- and two-electron vacancy centers in polar crystals

The change in the diffusion barrier for anion vacancies in polar crystals is calculated in the case where one electron (F centers) or two electrons (F′ centers) are captured. The lowest singlet and triplet states are considered for the two-electron system. It is shown that the capture of two electrons on the lowest metastable triplet state (which is possible under nonequilibrium conditions, for example, in the case of either exchange scattering of band electrons or thermal refilling of energy levels) leads to a decrease in the diffusion barrier for the system. However, for the two-electron center in the lowest singlet state, the potential barrier to migration, as a rule, is higher than that for a vacancy without electrons. Calculations are carried out for Gaussian functions with the inclusion of the effects of interelectron correlations and electron-phonon interactions.