Study on the local structure and the spin‐Hamiltonian parameters for Cu3+ ions in Al2O3 crystal
Study on the local structure and the spin‐Hamiltonian parameters for Cu3+ ions in Al2O3 crystal
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DOI：
10.1002/pssb.200642502
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发表时间：
2007-06
期刊：
影响因子：
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通讯作者：
Q. Wei;Zi‐Yuan Yang;Qi-ming Xu
中科院分区：
文献类型：
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作者：
Q. Wei;Zi‐Yuan Yang;Qi-ming Xu
利用自旋哈密顿（SH）理论建立了Al 2 O3：Cu 3+晶体的SH参数与晶体结构之间的关系。在此基础上，计算了Al_2 O_3：Cu ~（3+）晶体的SH参数，解决了以往工作中可调参数过多的问题。计算结果与实验数据吻合较好。这说明我们采用的模型是合理的。结果表明，当Cu 3+离子掺杂到Al 2 O3晶体中时，Cu 3+离子并没有准确地占据Al 3+位置，而是沿C3-轴向移动了沿着0.0214 nm。讨论了自旋三重态和自旋单重态对SH参数的贡献。（© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA，魏因海姆）
The relations between the spin‐Hamiltonian (SH) parameters and crystal structure of Al2O3:Cu3+ crystal have been established using the SH theory. On the basis of this, the SH parameters of Al2O3:Cu3+ crystal have been calculated, and the problem of too many adjustable parameters in previous work has been solved. The calculated results are in good agreement with experiment data. This shows that the model we adopted is reasonable. The results show that, when a Cu3+ ion is doped into Al2O3 crystal, it does not occupy Al3+ site accurately, but moves 0.0214 nm along the C3‐axis. The contributions to SH parameters from spin triplet and spin singlet are also discussed. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)