Fe_2P_2S_6晶体基态能级的精细结构及其Jahn-Teller效应的研究  

Reserach on Fine Structure of Ground-State Energy Levels and the Jahn-Teller Effect of Fe_2P_2S_6 Crystal

作　　者：殷春浩[1] 徐振坤[1] 吴彩平[1] 张雷[1] 焦杨[1] 刘海顺[1] 李富强[1] 

机构地区：[1]中国矿业大学理学院,江苏徐州221008

出　　处：《光学学报》2014年第5期229-234,共6页Acta Optica Sinica

基　　金：国家973计划(2010CB226805);国家自然科学基金(51074155)

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。The complete Hamilto matrices of trigonal symmetry 3d4/3d6 electron configuration are derived usingRacah＇s irreducible tensor operator method in the weak field scheme. The ground-state energy levels and crystalstructure of the Fe^2＋ in Fe2P2S6 crystal are studied and the ground-state energy levels and the zero-field splitting ofelectron paramagnetic resonance of Fe2P2S6 crystal are calculated considering the effects of spin-orbit coupling andspin-spin coupling in ground-state energy levels. The calculated results are in good agreement with the experimentalvalues. Moreover, the effects of spit-orbit coupling, spin-spin coupling and low-spin states ^3L on the ground-stateenergy levels and zero-field splitting are investigated further based on the calculated results and the Jahn-Teller effectof Fe2P2S6 crystal is studied as well.

关 键 词：材料 基态能级 晶体结构 JAHN-TELLER效应 

分 类 号：O641[理学—物理化学]