DEFECTS IN LINBO3 .2. COMPUTER-SIMULATION

Results of our recent shell-model calculations concerning the most important intrinsic and extrinsic defect structures in LiNbO3 are presented. Suitable energy minimization techniques involved in this simulation approach guarantee the full account of crystal relaxation effects upon defects. Li2O-deficiency, reduction-induced changes of the intrinsic defect structure as well as the incorporation modes of impurity ions may consistently be explained. Finally, a detailed description of the Mg incorporation over the whole solution range is given.