A study of the impurity structure for 3d3 (Cr3+ and Mn4+) ions doped into rutile TiO2 crystal.
A study of the impurity structure for 3d3 (Cr3+ and Mn4+) ions doped into rutile TiO2 crystal.
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DOI：
10.1016/j.saa.2011.10.061
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发表时间：
2012-02
期刊：
影响因子：
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通讯作者：
M. Açıkgöz
中科院分区：
文献类型：
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作者：
M. Açıkgöz
利用叠加模型（SPM）分析了3d 3（Cr 3+和Mn 4+）离子掺杂金红石型TiO 2晶体的局域环境。零场分裂参数（ZFSPs）D和E分别适用于Cr ~（3+）和Mn ~（4+）离子在具有局部对称性正交D_2的替位Ti位和具有相同对称性的间隙位的零场分裂参数（ZFSPs）。采用了几个模型参数设置，以获得最佳的协议之间的计算ZFSPs和测量的电子磁共振（EMR）。确定了掺杂Cr ~（3+）和Mn ~（4+）离子引起的结构畸变（ΔRY，Δ RX Z和Δθ）的可行值。结果表明，Mn 4+离子取代了金红石型TiO 2晶体中的Ti4+位，而Cr 3+离子不仅取代了Ti4+位，还取代了IS位。
The local environment around 3d3(Cr3+and Mn4+) ions doped into rutile TiO2crystals has been investigated using superposition model (SPM) analysis. The zero-field splitting (ZFS) parameters (ZFSPs) D and E are modeled for the Cr3+and Mn4+ions at both the substitutional Ti sites with local symmetry orthorhombic D2hand the interstitial sites (ISs) with the same symmetry. Several model parameter sets are adopted so as to acquire the best agreement between the calculated ZFSPs and those measured by electron magnetic resonance (EMR). The feasible values of the structural distortions (ΔRY, ΔRXZand Δθ) resulting from dopant Cr3+and Mn4+ions are determined. As a result, it is confirmed that Mn4+ions substitute for Ti4+sites in rutile TiO2crystal; however, it is suggested that Cr3+ions may replace at not only Ti4+site but also IS.