Lead incorparation mechanism in LiF crystals

The kinetics of doping of LiF with Pb has been described by using ab initio structural modeling methods. By calculating the formation energy of several complexes involving Pb ions (Pb • Li and Pb •• I ) and V ′ Li, it is shown that the presence of charge-balancing vacancies ease the metal incorporation in the crystal. Then, the metal captures the vacancies to form a nal stable complex Pb • Li + V ′ Li−n). These predictions are conrmed by local structure data around Pb ions derived from X-ray Absorption Spectroscopy.