title: Experimental and theoretical studies on the linear and nonlinear optical properties of lead phosphate crystals LiPbPO4.
abstract: Phosphates with noncentrosymmetric (NCS) structures usually display short ultraviolet (UV) cut-off edges, but often exhibit weak powder second harmonic generation (SHG) intensities. Here we synthesized a NCS-phosphate, LiPbPO4, that achieves a desired balance between UV transparency, a cut-off edge of about 232 nm, and large SHG activity (about 3 × KDP). The three dimensional (3D) framework of LiPbPO4 consists of PO4 and LiO4 tetrahedra that are corner-shared, forming wide channels where lead cations reside. Local dipole moments for the PO4 and LiO4 tetrahedra as well as lead polyhedra in a unit cell were calculated. First-principles calculations have been performed for better understanding the structure-property relationships in LiPbPO4. In addition, to further explore spatial distribution of the electronic states dominating the NLO activity, the SHG density method was employed.
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China. wangying@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
authors.forename: Guopeng
authors.initials: G
authors.lastname: Han
authors.forename: Qiong
authors.initials: Q
authors.lastname: Liu
authors.forename: Ying
authors.initials: Y
authors.lastname: Wang
authors.forename: Xin
authors.initials: X
authors.lastname: Su
authors.forename: Zhihua
authors.initials: Z
authors.lastname: Yang
authors.forename: Shilie
authors.initials: S
authors.lastname: Pan