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) crystallogra...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.展开更多
On the basis of the Li-site vacancy model, the non-stoichiometric defects in LN crystals, i.e., anti-site defects NbLi and corresponding lithium vacancy defects VLi, were investigated by the bond valence model. Accord...On the basis of the Li-site vacancy model, the non-stoichiometric defects in LN crystals, i.e., anti-site defects NbLi and corresponding lithium vacancy defects VLi, were investigated by the bond valence model. According to the valence sum rule, 4 VLi sites must emerge in the nearest lattices of NbLi, and thus form a neutral cluster with the center, NbLi(VLi)4Nb5O15. The bond graph of the defect cluster was given, which reveals the ideal chemical bonding characteristics of defect clusters. Combining the possible configuration of defect clusters and the ideal bond lengths in the bond graph, the size of defect clusters in the LN crystallographic frame is estimated as 0.9～1.2 nm in diameter.展开更多
基金Project supported by the National Natural Science Foundation of China (20471012), Foundation for the Author of National Excellent Doctoral Dissertation of China (200322), the Research Fund for the Doctoral Program of Higher Education (20040141004) and the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry
文摘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.
基金Project supported by the National Natural Science Foundation of China (20471012), Foundation for the Author of National Excellent Doctoral Dissertation of China (200322), the Research Fund for the Doctoral Program of Higher Education (20040141004) and the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry
文摘On the basis of the Li-site vacancy model, the non-stoichiometric defects in LN crystals, i.e., anti-site defects NbLi and corresponding lithium vacancy defects VLi, were investigated by the bond valence model. According to the valence sum rule, 4 VLi sites must emerge in the nearest lattices of NbLi, and thus form a neutral cluster with the center, NbLi(VLi)4Nb5O15. The bond graph of the defect cluster was given, which reveals the ideal chemical bonding characteristics of defect clusters. Combining the possible configuration of defect clusters and the ideal bond lengths in the bond graph, the size of defect clusters in the LN crystallographic frame is estimated as 0.9～1.2 nm in diameter.
