Site Selectivity of Dopants in Lithium Niobate Single Crystal

摘要

In this work, the dopant occupancy behaviors of various metal ions in lithium niobate (LiNbO_3, LN) single crystal were predicted and understood by using the chemical bond method based on the bond valence model. We found that most main group ions and rare earth ions preferentially locate at Li~+ sites, while most transition metal ions occupy Nb~(5+) sites. It was revealed that the normal valence state and ionic size are the two key factors in determining the dopant occupancy in LN single crystal. The current work provides us a useful guidance in selecting appropriate dopants to achieve various basic requirements of a manifold of different applications for doped LN crystals.