【摘要】 在弱场图像下,利用Racah不可约张量算符方法得到了三角对称3d4/3d6电子组态的完整的哈密顿矩阵。研究了Fe2P2S6晶体中Fe2+的基态能级和晶体结构,考虑了自旋-轨道耦合与自旋-自旋耦合对基态能级的影响,对Fe2P2S6晶体基态能级和电子顺磁共振的零场分裂进行了计算。计算结果与实验值符合得较好。基于此计算结果,对基态能级和零场分裂中的自旋-轨道耦合、自旋-自旋耦合以及3 L低自旋态进行了更深入的研究,并对Fe2P2S6晶体的Jahn-Teller效应进行了研究。更多还原

【Abstract】 The complete Hamilto matrices of trigonal symmetry 3d4/3d6 electron configuration are derived using Racah′s irreducible tensor operator method in the weak field scheme.The ground-state energy levels and crystal structure of the Fe2+in Fe2P2S6crystal are studied and the ground-state energy levels and the zero-field splitting of electron paramagnetic resonance of Fe2P2S6crystal are calculated considering the effects of spin-orbit coupling and spinspin coupling in ground-state energy levels.The calculated results are in good agreement with the experimental values.Moreover,the effects of spit-orbit coupling,spin-spin coupling and low-spin states 3L on the ground-state energy levels and zero-field splitting are investigated further based on the calculated results and the Jahn-Teller effect of Fe2P2S6 crystal is studied as well.更多还原