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用建立在强场图像和自旋 轨道耦合机理的高阶微扰公式研究了ZnO晶体中Mn2 +和Fe3 +杂质中心的零场分裂 .研究发现 :Mn2 +和Fe3 +离子不能占据准确的Zn2 +位置 ,而是沿c3 轴方向各自位移一段距离ΔR .这些位移及与此相关的缺陷结构也为Newman叠加模型所证实 .
The zero-field splitting of Mn2 + and Fe3 + impurities centers in ZnO crystals was investigated by the high-order perturbation formula based on the strong-field image and spin-orbit coupling mechanism. It was found that Mn2 + and Fe3 + ions could not occupy the accurate Zn2 + But shifted a distance ΔR each along the c3 axis.These displacements and the related defect structures were also confirmed by Newman’s superposition model.