title: Pb2TiOF(SeO3)2Cl and Pb2NbO2(SeO3)2Cl: small changes in structure induced a very large SHG enhancement.
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.
authors.affiliation: 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. mjg@fjirsm.ac.cn.
authors.forename: Xue-Li
authors.initials: XL
authors.lastname: Cao
authors.forename: Chun-Li
authors.initials: CL
authors.lastname: Hu
authors.forename: Xiang
authors.initials: X
authors.lastname: Xu
authors.forename: Fang
authors.initials: F
authors.lastname: Kong
authors.forename: Jiang-Gao
authors.initials: JG
authors.lastname: Mao