Spectrum Hyper-fine Structure and Zero-field Splitting Parameters with Jahn-teller Effect of CsNiCl3 Crystal
Ni2+：CsMgCl3晶体的光谱精细结构、零场分裂参量及Jahn-Teller效应

The 45 ranks complete diagonalized Hamiltonian matrixes of 3d2/3d8 ions configuration in the trigonal symmetry have been established by irreducible representation method. The spectra hyper-fine structure and the constants of crystal structure and zero-field splitting parameters of CsNiCl3 crystal doped with CsMgCl3 crystal have been studied as well as Jahn-Teller effect and the influence of the spin singlet to the ground levels of Ni2+ ion. The results agree with the experimental findings. Besides, taking into account the influence of the spin-spin (SS) coupling interactions and Trees correction omitted in previous publication.It is found that zero-field splitting parameters arise from five mechanisms; (1) Spin-orbit coupling mechanism; (2) Spin-spin coupling mechanism; (3) Spin-orbit and spin-spin combined coupling mechanism; (4) Spin-orbit and Trees correction combined coupling mechanism, (5)Spin-spin and Trees correction combined coupling mechanism. The spin-orbit coupling mechanism is the most important and other mechanisms can not be omitted.