用光谱和EPR谱确定CsMgBr3:Ni2+的局域结构

本文采用半自洽场(semi-SCF)自由Ni2 的3d轨道波函数、点电荷—偶极子模型和Ni2 -6X-(X=F,Cl,Br,I)络合物的μ-κ-α模型,建立了结构参数与光谱、EPR谱之间的定量关系,利用完全对角化方法,由光谱和电子顺磁共振(EPR)谱,确定了CsMgBr3:Ni2 晶体在77K温度时的局域结构参数,统一解释了CsMgBr3:Ni2 晶体的局域结构、光谱和EPR谱。所得理论结果与实验值符合得很好。此外,还讨论了晶体局域结构发生畸变的原因。

Local structure determination of CsMgBr3:Ni2+ crystal from the optical spectra and EPR spectra

In this work,the relationship between the optical spectra,EPR spectra and the crystal local structure parameters is set up,and the unknown substitutional site of Ni~(2+) impurities and distorted crystal local structure parameters of CsMgBr_3:Ni~(2+) crystals can be determined from the optical spectra and electron paramagnetic resonance(EPR) spectra at 77 K.The Local structure,optical spectra and EPR spectra of CsMgBr_3:Ni~(2+) crystal are interpreted simultaneously based on Zhao's Semi-SCF 3d-orbit Wave Functions model of free Ni~(2+) ions,the point-charge-dipole model and μ-κ-α model of Ni~(2+)-6X~-(X=F,Cl,Br,I) compounds with the complete diagonalization procedure(CDP) method.The resons of distorted crystal local structure are also discussed.The theoretical results are in good agreement with experimental data.