Synthesis,Structure Characterization and Optical Properties of β Lithium Zinc Phosphate

β-LiZnPO_4 single crystal was successfully synthesized via hydrothermal method. It crystallizes in the trigonal space group R3 with a = b = 13.6490 ?, c = 9.1123 ?, γ = 120.00° and Z = 18. Structure of the crystal is constructed by LiO_4, ZnO_4 and PO_4 tetrahedral units to form a three-dimensional(3 D) framework. The crystal has a high transmission ranging from 350 to 800 nm with UV cut-off edge at 220 nm. The nonlinear optical efficiency of the as-prepared β-LiZnPO_4 is about 1.2 times as large as that of KDP(KH_2PO_4) standard. Additionally, band structure and density of states calculations for β-LiZnPO_4 were performed using the total-energy code CASTEP, based on density functional theory(DFT).