COMPUTER-SIMULATION STUDIES OF EXTRINSIC DEFECTS IN LINBO3 CRYSTALS

In this paper we report our results of atomistic-simulation studies concerning the incorporation of impurity ions into LiNbO3 Crystals. We show that the incorporation of impurity ions into the LiNbO3 lattice must involve intrinsic defects, which result mainly from the observed Li2O deficiency in LiNbO3 crystals. Divalent and also trivalent ions are predicted to substitute intrinsically present Nb(Li)-antisite defects; i.e., these impurities will finally occupy Li sites. For Mg2+ incorporation we are able to compare calculated solution mechanisms with experimentally obtained results.