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Pb2TiOF(SeO3)2Cl and Pb2NbO2(SeO3)2Cl: small changes in structure induced a very large SHG enhancement
Xue-Li Cao1, Chun-Li Hu, Xiang Xu
1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences Fujian, Fuzhou, 350002, P. R. China. mjg@fjirsm.ac.cn.
Abstract:
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.
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