Formation of self-trapped holes under optical excitation of impurity centres in LiF crystals

Abstract By the semi-empirical version of the HF method, referred to as INDO, combined with the embedded molecular cluster model, the electronic structures of O 2− V a , Mg c O a and Mg + c V a V c -centres in LiF crystals were calculated. Their common feature is the existence of quasi-local states within the valence band, the optical transitions from which result in the formation of the self-trapped holes.