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提出了解释掺杂离子局域结构畸变的配体平面移动模型,建立了此模型下晶体微观结构与自旋哈密顿参量之间的定量关系.在考虑自旋与自旋、自旋与另一电子轨道和轨道与轨道作用等微小磁相互作用的基础上,采用全组态完全对角化方法,对Al2O3晶体中V3+的局域结构和自旋哈密顿参量进行了系统的研究.结果表明,V3+掺入Al2O3晶体后,上下配体氧平面间距离增大了0.0060nm.从而成功地解释了Al2O3:V3+晶体的自旋哈密顿参量.在此基础上,研究了三角晶场下3d2离子自旋哈密顿参量的微观起源.研究发现,自旋三重态对自旋哈密顿参量的贡献是主要的,微小磁相互作用对自旋哈密顿参量的贡献只与自旋三重态有关.
A planar model of the ligands, which explains the local structure distortion of doping ions, is proposed and the quantitative relationship between the microstructures and the spin-Hamiltonian parameters of the model is established.When the spin and spin, spin and the other Based on the micro-magnetic interaction of electron orbit and orbital and orbital, the full configuration of the diagonalization method is used to systematically study the local structure of V3 + and the spin-Hamiltonian parameters of Al2O3 crystal.The results show that, V3 + doped with Al2O3 crystals, the distance between the upper and lower ligand oxygen planes increases by 0.0060nm, thus successfully explaining the spin-Hamiltonian parameters of the Al2O3: V3 + crystals.On the basis of this study, The microscopic origin of rotational Hamiltonian parameters is found that the contribution of spin triplet states to the spin Hamiltonian is dominant, and the contribution of the tiny magnetic interactions to the spin Hamiltonian is only related to the spin triplet state.