Lead incorporation mechanism in LiF crystals

The doping process of LiF with Pb has been described by using structural ab initio modeling and experimental results. The values of formation energy of several complexes involving Pb ions show that the presence of charge-balancing vacancies ease the metal incorporation in the crystal. The metal successively captures the vacancies to form a final stable complex Pb-Li(center dot) + V-Li('). Experimental data from X-ray absorption spectroscopy confirm the presence of Pb in LiF crystals in this site revealing both Pb-F bonds and collinear Pb-F-Li atomic configurations. A maximum solubility of Pb in LiF of the order of 3 x 10(20)/cm(3) can be estimated from these calculations. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4793751]