铅锌磷酸盐玻璃掺杂Cu^(2+)离子的g与A因子理论研究  

Theoretical investigations on the g-factors and hyperfine structure constants A of lead zinc phosphate glass doped with Cu^(2+)

作　　者：林季资 肖沛 赵越 杨圆 LIN Jizi;XIAO Pei;ZHAO Yue;YANG Yuan(Department of Basic Education,Zhangjiagang Campus,Jiangsu University of Science and Technology,Zhangjiagang 215600,China)

机构地区：[1]江苏科技大学张家港校区基础教学部,张家港215600

出　　处：《江苏科技大学学报（自然科学版）》2018年第1期151-154,共4页Journal of Jiangsu University of Science and Technology:Natural Science Edition

基　　金：江苏科技大学(张家港)青年教师科研基金资助项目(126111432);江苏科技大学博士科研启动基金资助项目;江苏省高校自然科学基金资助项目(15KJD140003)

摘　　要：在晶体场与配位场理论的基础上,利用3d9离子在四角伸长八面体环境下的自旋哈密顿(spin Hamiltonian,SH)参量高阶微扰公式,计算了铅锌磷酸盐玻璃中掺杂Cu^(2+)离子的SH参量,即g因子(g∥,g⊥)和超精细结构常数A因子(A_∥,A_⊥),在这些公式中同时考虑了配体轨道及旋轨耦合作用对该参量的贡献;采用重叠模型建立了杂质Cu^(2+)离子局部结构参数与自旋哈密顿参量之间的关系;利用该离子的光吸收谱,通过拟合SH参量理论与实验值,获得了杂质中心[Cu O6]10-基团的局域结构.计算结果表明,由于Jahn-Teller效应,[Cu O6]10-团簇中沿着四次轴方向的键长R_≈0.206 nm,而垂直方向键长R⊥≈0.202 nm,即该团簇具有四角伸长八面体的局部结构.基于上述局部结构关系所得的SH参量理论值接近于实验值.最后对上述结果的合理性进行了讨论.ased on the crystal(ligand)field theory,the spin Hamiltonian(SH)parameters g-factors g i(i=∥,⊥)and the hyperfine structure constants A i for Cu 2+in lead zinc phosphate glass are theoretically studied by using the high-order perturbation formulae of these parameters for a 3d 9 ion in a tetragonally elongated octahedron.The ligand orbital and spin-orbit coupling interactions are involved in these formulas.The SH parameters are correlated with the local structure of the impurity center based on the superposition model.By fitting the calculated SH parameters for Cu 2+in lead zinc phosphate glass to the experimental values,the local structure around the Cu 2+center is obtained.According to the calculations,the ligand-impurity distances parallel and perpendicular to the C 4axis of the[CuO 6]10-cluster are found to be,respectively,R≈0.206 nm and R⊥≈0.202 nm due to Jahn-Teller effect,exhibiting a tetragonal elongation distortion along C 4axis.The theoretical results are close to the experimental values according to above studies.The validity of the calculated results is also discussed.

关 键 词：自旋哈密顿参量 CU2+ 铅锌磷酸盐玻璃 四角畸变 

分 类 号：O737[理学—晶体学]