State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences Fujian, Fuzhou, 350002, P. R. China.
Chem Commun (Camb). 2013 Nov 4;49(85):9965-7. doi: 10.1039/c3cc45747h.
The replacement of NbO6 octahedra in Pb2NbO2(SeO3)2Cl by the TiO5F octahedra in Pb2TiOF(SeO3)2Cl induced a very large SHG enhancement from 2.3 × to 9.6 × KDP (KH2PO4), and both materials are type-I phase matchable. Theoretical calculations based on DFT methods indicate that the inclusion of F(-) anions in the d(0)-TM octahedral coordination unit has a great impact on the band structure and the SHG enhancement of the material.
Pb2NbO2(SeO3)2Cl 中的 NbO6 八面体被 Pb2TiOF(SeO3)2Cl 中的 TiO5F 八面体取代，导致 SHG 增强非常显著，从 2.3×增强至 9.6×KDP（KH2PO4），且两种材料均为Ⅰ型相位匹配。基于 DFT 方法的理论计算表明，F(-)阴离子在 d(0)-TM 八面体配位单元中的存在对材料的能带结构和 SHG 增强有重大影响。
