掺入Ni元素的LiCoO_2晶体光谱结构及电子顺磁共振g因子  

Spectrum structure and g factor of electron paramagnetic resonance of LiCoO_2 crystal doped with Ni

作　　者：杨柳[1] 殷春浩[1] 焦扬[1] 张雷[1] 宋宁[1] 茹瑞鹏[1] 

机构地区：[1]中国矿业大学理学院,徐州221008

出　　处：《物理学报》2006年第4期1991-1996,共6页Acta Physica Sinica

基　　金：教育部留学回国人员实验室建设基金(批准号:200318);中国矿业大学优秀创新团队基金(批准号:2004ZCX012)资助的课题.

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.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 erystal structure and g factor of electron paramagnetic resonance of the Co^3＋ in LiCoO2 and LiCoO2 ： Ni crystals are studied. The spin singlets and triplet of the ground- state energy levels of the Co^3＋ in LiCoO2 and LiCoO2 ： 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 LiCoO2 and LiCoO2 ：Ni crystals are also studied. The theoretical results are in good agreement with the experimental observations.

关 键 词：基态能级 掺杂 晶体结构 G因子 

分 类 号：O76[理学—晶体学]