论文部分内容阅读
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LiCoO2晶体和LiCoO2:Ni晶体中自旋单重态和三重态对Co3+基态能级的影响,讨论了LiCoO2晶体和在LiCoO2晶体中掺杂Ni后Co3+局域结构常量大小的变化是引起Co3+的基态能级变化的主要原因,理论和实验都证实了这一点.还计算了掺杂前后的电子顺磁共振g因子,计算结果与实验值符合得较好.
Under weak field images, the 210 order fully perturbative Hamiltonian matrix of the triangular symmetry 3d4 / 3d6 electronic configuration is obtained by the Racah Irreducible Tensor Operator. The formula of the crystal structure constant of the nearest neighbor charge model and G-factor equation of electron paramagnetic resonance was used to study the ground-state energy levels, crystal structure and electronic paramagnetic resonance g-factor of Co3 + in LiCoO2 crystal and LiCoO2: Ni crystal doped with Ni. Considering the spin of LiCoO2 crystal and LiCoO2: Ni crystal The effects of singlet and triplet states on the energy levels of Co3 + are discussed. The changes of the local constants of Co3 + in LiCoO2 and the Co3 + local structure in LiCoO2 are discussed. The theoretical and experimental results This is confirmed by the fact that the g-factor of the electron paramagnetic resonance before and after the doping is also calculated, and the calculated result is in good agreement with the experimental value.