Theoretical investigations of the local distortion and spectral properties for VO2+ in SiO2 Glass
Theoretical investigations of the local distortion and spectral properties for VO2+ in SiO2 Glass
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DOI：
10.1515/zna-2017-0298
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发表时间：
2017-10
期刊：
影响因子：
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通讯作者：
M. Li;Zhi-Hong Zhang;Shao-yi Wu
中科院分区：
文献类型：
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作者：
M. Li;Zhi-Hong Zhang;Shao-yi Wu
摘要：根据四方压缩八面体中 3d1 离子的这些参数的微扰公式，从理论上研究了 700°C SiO2 玻璃中掺杂的孤立氧钒离子 VO2+ 的局部畸变和自旋哈密顿参数 g 因子 g∥、g⊥ 以及超精细结构常数 A∥ 和 A⊥。在这些公式中，建立了VO2+离子中心的局域结构与四方晶体场参数之间的关系。因此，配体八面体的变形归因于与短 V4+–O2− 键相关的强轴向晶体场，这是由于二氧化硅基质中的强 V=O 键合所致。本工作中获得的理论自旋哈密顿参数与实验数据显示出合理的一致性。
Abstract The local distortions and the spin Hamiltonian parameters g factors g∥, g⊥ and the hyperfine structure constants A∥ and A⊥ for isolated vanadyl ions VO2+ doped in SiO2 glass at 700°C are theoretically investigated from the perturbation formulas of these parameters for a 3d1 ion in tetragonally compressed octahedra. In these formulas, the relationships between local structure of VO2+ ions center and the tetragonal crystal field parameters are established. As a result, the distortion of the ligand octahedron is attributed to the strong axial crystal-fields associated with the short V4+–O2− bond due to the strong V=O bonding in the silica matrix. The theoretical spin Hamiltonian parameters obtained in this work show reasonable agreement with the experimental data.