Pb₂TiOF(SeO₃)₂Cl and Pb₂NbO₂(SeO₃)₂Cl: small changes in structure induced a very large SHG enhancement
2013
Cao, Xue-Li | Hu, Chun-Li | Xu, Xiang | Kong, Fang | Mao, Jiang-Gao
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 d⁰-TM octahedral coordination unit has a great impact on the band structure and the SHG enhancement of the material.
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