KMgF3：Ni^2＋晶体的占位、局部结构、吸收光谱和顺磁g因子的统一解释  

Unified Explanation of the Site Substitution,Local Structure,Absorption Spectrum and Paramagnetic g-factor of KMgF_3:Ni^(2+) Crystal

作　　者：陈太红[1] 代伟[1] 陈元莉[1] 

机构地区：[1]西华师范大学物理与电子信息学院,南充637002,西华师范大学理论物理研究所

出　　处：《人工晶体学报》2008年第2期484-488,共5页Journal of Synthetic Crystals

基　　金：四川省教育厅青年科研基金(2006B041,05B014);西华师范大学校级科研基金(05A004,05B014)资助项目

摘　　要：利用完全对角化方法和强场耦合方案,采用半自洽场(semi-SCF)自由Ni2+的d轨道模型和Ni2+-6X-(X=F,Cl,Br,I)络合物的μ-κ-α模型研究,建立了含有过渡族金属离子的晶体的局域结构与吸收光谱和顺磁g因子之间的定量关系,对KMgF3:Ni2+晶体的占位、局域结构、吸收光谱和顺磁g因子作出了统一解释,预测了KMgF3:Ni2+晶体的光谱精细结构。所得理论计算结果与实验值符合得很好。Based on semi-SCF d-orbit wave functions model of free Ni2＋ ions and the μ-κ-α correlation ligand-field model of Ni2＋· 6X （ X = F, Cl, Br, I） clusters with the complete diagonalization procedure （CDP） in the strong-field coupling scheme, the quantificational relationship between the absorption optical spectrum, paramagnetic g-factor and the crystal local structure parameters were set up. The site substitution of doped ions Ni2＋ ,local structure, absorption optical spectrum and paramagnetic g-factor of KMgFa：Ni2＋ crystal were interpreted simultaneously. The results show that Ni2＋ substitutes for Mg2＋ in the Oh site of KMgFa. The unknown optical fine structure of KMgF3 ： Ni2＋ are calculated at the same time. The theoretical calculation results are in good agreement with experimental data.

关 键 词：晶体场和配位场 局域结构 吸收光谱 光谱精细结构 顺磁G因子 完全对角化 

分 类 号：O737[理学—晶体学]