EPR g factors and defect structures for Co2+ ions at the substitutional and interstitial sites of SnO2 lattice
EPR g factors and defect structures for Co2+ ions at the substitutional and interstitial sites of SnO2 lattice
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SnO2 晶格取代位和间隙位点 Co2 离子的 EPR g 因子和缺陷结构
DOI：
10.1080/10420150701688610
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发表时间：
2008
影响因子：
1
通讯作者：
Lv He
中科院分区：
文献类型：
--
作者：
Honggang Liu;W. Zheng;Lv He
利用基于团簇方法的二阶微扰公式，计算了Co2+离子在SnO2晶格的代位(即Sn4+)和间隙位上的EPR g因子gi(i=x，y，z)。Co2+在取代位的计算结果与实验值吻合较好。对于间隙位置的Co2+，计算的gy和gz与观测值接近，而gx的计算值与观测值不一致。对产生分歧的原因进行了讨论。通过计算还估算了SnO2中两个Co2+中心的缺陷结构。
The EPR g factors g i (i=x, y, z) for Co2+ ions at both the substitutional (i.e. Sn4+) and interstitial sites of SnO2 lattice are calculated from the second-order perturbation formulas based on the cluster approach for g factors of 3d7 ions in rhombic octahedral clusters. The calculated results for Co2+ at the substitutional site are in line with the experimental values. For Co2+ at the interstitial site, the calculated g y and g z are close to the observed values, but the calculated g x is in disagreement with the observed one. The causes resulting in the disagreement are discussed. The defect structures of both Co2+ centers in SnO2 are also estimated from the calculations.