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基于Newman的晶场叠模型与微观自旋哈密顿理论，建立了ZnGa2O4：Fe3 + 晶体材料中磁性离子Fe3+局域结构与其自旋哈密顿（spin-Hamiltonian，SH）参量（包括二阶零场分裂（zero-field splitting，ZFS）参量D，四阶ZFS参量（a-F），Zeeman g因子：g//，g， g（=g//-g））之间的定量关系. 采用以全组态完全对角化方法为理论背景的CFA/MSH（Crystal Filed Analysis/Microscopic Spin Hamiltonian）研究软件，研究了ZnGa2O4：Fe3+材料中磁性离子Fe3 +的SH参量与其局域结构的依赖关系. 研究表明：对于ZnGa2O4：Fe3+ 晶体材料，当磁性离子Fe3+的局域结构畸变参数 R =0.0487 nm， =0.192时，其基态SH参量理论计算结果与实验测量符合很好，进一步表明Fe3 +掺入晶体材料后将引起磁性Fe3 +离子局域结构的微小畸变，但其仍然保持D3d点群对称局域结构. 在此基础上研究分析了SH参量的微观起源，结果表明：ZnGa2O4：Fe3+晶体材料的SH参量主要来源于SO（spin-orbit）磁相互作用机理，来自其他磁相互作用机理（包括SS（spin-spin），SOO（spin-other-orbit），OO（orbit-orbit），SO-SS-SOO-OO）的贡献比较小.
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关键词:
- ZnGa2O4：Fe3+/
- 局域结构畸变/
- 自旋哈密顿参量/
- 磁相互作用
Relations between the spin-Hamiltonian (SH) parameters including the second-order zero-field splitting (ZFS) parameter D, the fourth-order ZFS parameter (a-F), the Zeeman g-factors: g//, g, g(=g//-g) and the structural parameters of ZnGa2O4:Fe3+ crystals have been established by means of the microscopic spin Hamiltonian theory and Newman's crystal field (CF) superposition model. On the basis of this, the SH parameters for Fe3+ magnetic ions in ZnGa2O4:Fe3+ crystals are investigated theoretically using the CFA/MSH (crystal field analysis/microscopic spin-Hamiltonian) software based on the full configuration complete diagonalization method. It is found that the theoretically calculated parameters including the ZFS parameters D, (a-F), and the Zeeman g-factors: g//, g, g(=g//-g) for ZnGa2O4:Fe3 + crystals are in good agreement with experimental data when taking into account the lattice distortions: R=0.0487 nm and =0.192. This investigation reveals that there is a slight local structure distortion due to Fe3 + ions in ZnGa2O4:Fe3+ crystals, but the site of Fe3+ still retains D3d symmetry. On the other hand, it is found for Fe3+ ions in ZnGa2O4:Fe3+ crystals that the contribution to the SH parameters from the spin-orbit (SO) mechanism is the most important one, whereas the contributions to the SH parameters from other four mechanisms, including the spin-spin (SS), spin-other-orbit (SOO), orbit-orbit (OO), and SO-SS-SOO-OO mechanisms, are small.-
Keywords:
- ZnGa2O4：Fe3+/
- local structure distortion/
- spin-Hamiltonian (SH) parameter/
- magnetic interaction
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