Pb2TiOF(SeO3)2Cl and Pb2NbO2(SeO3)2Cl: small changes in structure induced a very large SHG enhancement

• DOI: 10.1039/c3cc45747h
• Publication Date: 2013-08-29T12:12:23Z
• Authors: Xue-Li Cao; Chun-Li Hu; Xiang Xu; Fang Kong; Jiang-Gao Mao
• Keywords: 02 engineering and technology; 0210 nano-technology; 01 natural sciences; 0104 chemical sciences

The replacement of NbO6 octahedra in Pb2NbO2(SeO3)2Cl by the TiO5F 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 inclusion F− anions d0-TM octahedral coordination unit has great impact band structure material.