Ni2+:RbMgF3的电子顺磁共振谱的研究

含有过渡金属离子的晶体的光学吸收谱、零场分裂D值和g因子与晶体结构有密切关系，应用Ni^2 的参量化d轨道和三角晶场中d^8电子组态的强场能量矩阵，通过建立完全对角化方法，精确地计算了具有C3ν和D3d两种对称的Ni^2 ：RbMgF3的电子顺磁共振谱，分析了Ni^2 ：RbMgF3的零场分裂D值和g因子与晶体结构参量R和θ的依赖关系。理论值与实验值符合得很好。

Investigation of Electron Paramagnetic Resonance Spectrum in Ni2+:RbMgF3

The optical spectra, the zero-field splitting parameter D and the g-factor of transition-metal ions in crystal are related to the crystal structure. A method, which can be used to calculate accurately the optical spectra, the zero-field splitting parameter D and the g-factor, was founded by using the parametrization d orbital for Ni2+, the energy matrix elements of strong-field coupling scheme for d2 (d8) electron configuration in trigonal crystal field and by adopting the method of complete diagonalization. In the calculation, all spin singlet states and spin triplet states have been considered, and then the result is exact. The present theory shows that g(parallel) > g(perpendicular), D < 0 or g(parallel) < g(perpendicular), and D > 0 are due to the different distortion of ligands along C3 axis. The electron paramagnetic resonance spectrum in Ni2+:RbMgF3 with C3v and D3d symmetry was calculated by using the theory. The relationship between the EPR spectrum in Ni2+:RbMgF3 and the crystal structure were investigated. The agreement of the theory with the experiment shows that the present theory is reasonable.