【摘 要】
：
Phosphates with noncentrosymmetric(NCS)structures usually display short ultraviolet(UV)cut-off edges,but often exhibit weak powder second harmonic generatio
【机 构】
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Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Key Labo
【出 处】
：
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
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 NCSphosphate,LiPbPO4,that achieves a desired balance between UV transparency,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 the lead cations reside.The 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-properties relationships in LiPbPO4.In addition,to further explore spatial distribution of the electronic states dominating the NLO activity,the SHG density method was employed.
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