掺入Ni元素的LiCoO2晶体光谱结构及电子顺磁共振g因子

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3d⁴/3d^{6电子组态的210阶可完全对角化的微扰哈密顿矩阵、最近邻点电荷模型晶体结构常量公 式和电子顺磁共振g因子公式.研究了LiCoO₂晶体和掺入Ni的LiCoO₂ :Ni晶体中Co3+的基态能级、晶体结构和电子顺磁共振g因子.考虑了LiCoO ₂晶体和LiCoO₂:Ni晶体中自旋单重态和 关键词： 基态能级 掺杂 晶体结构 g因子}

Spectrum structure and g factor of electron paramagnetic resonance of LiCoO2 crystal doped with Ni

In the weak field scheme, the complete diagonalizing Hamiltonian matrices and the constants of crystal structure and g factor of electron paramagnetic resonance are derived for 3d~4/3d~6 ions configuration in the trigonal symmetry in terms of Racah's irreducible tensor operator method. The ground-state energy levels and the constants of crystal structure and g factor of electron paramagnetic resonance of the Co~ 3+ in LiCoO-2 and LiCoO-2:Ni crystals are studied. The spin singlets and triplet of the ground-state energy levels of the Co~ 3+ in LiCoO-2 and LiCoO-2:Ni crystals are taken into consideration in the calculation and application of the crystal-field energy of 3d~4/3d~6. The changes of the constants of local structure, which are the causes of the changes of the ground-state energy levels of the Co~ 3+ , and the values of g factor of electron paramagnetic resonance of Co~ 3+ in LiCoO-2 and LiCoO-2:Ni crystals are also studied. The theoretical results are in good agreement with the experimental observations.