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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。
Under the weak field image, the complete Hamiltonian of 3d4 / 3d6 electronic configuration of trigonometric symmetry is obtained by the Racah irreducible tensor operator. The ground level and crystal structure of Fe2P2S6 in Fe2P2S6 crystal have been studied. The effect of spin-orbit coupling and spin-spin coupling on ground state level has been investigated. The zero-field splitting of ground-state energy level and electron paramagnetic resonance Calculated. The calculated results are in good agreement with the experimental data. Based on these calculations, the spin-orbit coupling, spin-spin coupling and the 3 L low spin state in the ground state energy level and zero-field splitting are studied in more depth. The Jahn-Teller effect of Fe2P2S6 crystal Were studied.