ZnO晶体中Mn^(2+)与Fe^(3+)杂质中心的缺陷结构研究

Studies on defect structures of Mn^(2+) and Fe^(3+) impurity centers in ZnO crystals

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 splittings for Mn 2+and Fe 3+impurity centres in ZnO crystals are investigated by using the high-order perturbation formula based on the strong-field scheme and the spin-orbit coupling mechanism. From these studies, it is found that the Mn 2+or Fe 3+ ion should not occupy exactly the host Zn 2+sites, but is displaced along the c 3 axis by a distance ΔR. The displacement and the related structural parameters in the Mn 2+or Fe 3+ defect centre in ZnO are verified by the Newman's superposition model.