| Abstract: | On the basis of the bond valence model, the preferential occupancy of various dopant such as Mn2 , Eu3 , Er3 , Nd3 , Lu3 , Yb3 , In3 , Cr3 , Fe3 and Ti4 in the ideal stoichiometric lithium niobate (SLN) crystallographic frame was investigated in a viewpoint of chemical bonds. Theoretical analysis indicates that the dopant occupancy is significantly influenced by the anti-site Nb4 Li. Our work also shows that Mg-like ions (Mg2 , Zn2 , In3 , Sc3 ) have a repulsive effect on Nb4 Li ions. When removing Nb4 Li ion by codoping Mg-like ions, the dopant occupancy in the LN crystallographic frame is determined by the natural characteristics of dopant, which is consistent well with the result in the ideal SLN crystals. |
