ZnF_2:Ni^(2+)晶体局域结构的理论研究  

Theoretical investigation of local structure for ZnF_(2):Ni^(2+) Crystal

作　　者：冯文林[1] 陈太红[2] 李铁[1] 李锐锋[1] 

机构地区：[1]重庆工学院数理学院,重庆400050 [2]西华师范大学物理与电子信息学院,四川南充637002

出　　处：《重庆邮电学院学报（自然科学版）》2006年第3期406-408,共3页Journal of Chongqing University of Posts and Telecommunications(Natural Sciences Edition)

基　　金：四川省教育厅重点科研基金(40712003);重庆工学院科研启动基金资助项目(2005z077)

摘　　要：从光谱和EPR数据出发,用完全对角化方法确定了ZnF2:Ni2+晶体中的Ni2+-F-键长与键角,证实了ZnF2:Ni2+晶体的局域结构畸变的存在。研究结果表明:ZnF2:Ni2+晶体与ZnF2基晶的结构参数对比,发现掺杂Ni2+离子的ZnF2晶体分别产生了沿C2轴的伸长畸变和在xy平面的压缩畸变;光谱和EPR参量计算的理论值与实验值非常接近。In this paper, using the complete diagonalization procedure, the Ni^2＋-F^- bond lengths and angle in ZnF2 ： Ni^2＋ crystals are determined from the optical spectra data and EPR parameters. The local distorted structure has been illustrated which existed in ZnF, .Ni^2＋ crystals. The bond angle is φ=85.81. When comparing with the host crystal structure parameters, we found that there has been occurred elongated distortion along C2 axis and compressed distortion in the xy plane. The calculated values of the optical spectra data and the EPR parameters agree well with the experiment findings.

关 键 词：局域结构 光谱 EPR参量 ZnF2:Ni2+晶体 完全对角化 

分 类 号：O737[理学—晶体学]