非线性光学晶体Ba2B5O9Cl的合成、性能及电子结构的研究:非线性光学晶体Ba2B5O9Cl的合成、性能及电子结构的研究
Study on the Synthesis,Properties and Electronic Structure of Nonlinear Optical Material Ba2B5O9Cl
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作 者:陈兆慧 符继红 高晶
CHEN Zhao-hui, FU Ji-hong, GAO Jing (Physical and Chemical Detecting Center, Xinjiang University, Urumqi Xinjiang 830046, China)
机构地区:新疆大学理化测试中心,新疆乌鲁木齐830046
出 处:《新疆大学学报:自然科学版》 2014年第4期 383-387页,共5页
Journal of Xinjiang University(Science & Engineering)
基 金:国家自然科学基金(51202210,51462033),自治区高等学校重点科研计划项目(XJEDU2012107),新疆大学自然科学基金博士启动(BS110132).
摘 要:用顶部籽晶法生长出尺寸为12 mm ×13 mm ×5 mm的Ba2B5O9Cl透明单晶.通过熔融前后的XRD分析,确定该化合物为非同成分熔融化合物,属于正交晶系,空间群Pnn2,晶胞参数为a=1.1576(2) nm,b=1.1619(2) nm,c=0.66874(13) nm,V=0.8994(3) nm3,Z=4.该晶体具有三维网状的结构,二阶倍频效应约为KDP的3.5倍,对该化合物的电子结构及键价进行了计算.
Single crystals of Ba2B5O9Cl with sizes up to 12 mm × 13 mm × 5 mm have been grown by top seeded solution growth method. The XRD experiments of before and after melting proved that Ba2B5O9Cl melts incongruently. It crystallizes in the orthorhombic system, space group P nn2, with unit-cell parametersa=1.157 6(2) nm,b=1.161 9(2) nm,c=0.668 74(13) nm,V=0.899 4(3) nm3,Z=4. It exhibits a three-dimensional network structure and second harmonic generation e?ciency of Ba2B5O9Cl is about 3.5 times that of KDP. Electronic Structure and bond valence are also be calculated on the reported material.
关键词:非线性光学材料 倍频效应 电子结构
Ba2B5O9Cl ;Ba2B5O9Cl ;nonlinear optical materials ;second harmonic generation ;electronic structure ;