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首页> 外文期刊>Applied Magnetic Resonance >Study of EPR parameters and defect structure for two tetragonal impurity centers in MgO:Cr3+ and MgO:Mn4+ crystals
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Study of EPR parameters and defect structure for two tetragonal impurity centers in MgO:Cr3+ and MgO:Mn4+ crystals

机译：MgO：Cr 3 + 和MgO：Mn 4 + 晶体中两个四方杂质中心的EPR参数和缺陷结构的研究

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摘要

The electron paramagnetic resonance (EPR) parameters (g-factors g ‖, g ⊥ and zero-field splitting D) of two tetragonal 3d3 impurity centers M3d-VMg and M3d-Li+ (where M3d = Cr3+ or Mn4+, VMg is the Mg2+ vacancy) in M3d-doped MgO crystals are calculated from the high-order perturbation formulas including both the crystal-field (CF) and the charge-transfer (CT) mechanisms for 3d3 ions in the tetragonal symmetry. The calculated results are in reasonable agreement with the experimental values. From the calculations, it can be found that the relative importance of the CT mechanism for EPR parameters increases with increasing valence state of the 3d3 ion. So, for the high-valence 3d n ions in crystals, a reasonable explanation of EPR parameters should take into account both CF and CT mechanisms. The defect structures (characterized by the displacement ΔR of O2− in the intervening M3d and VMg or Li+ at the Mg2+ site) for these tetragonal impurity centers are obtained from the calculations. The results are consistent with the expectations based on the electrostatic interactions.
机译：两个四方3d 3 的电子顺磁共振（EPR）参数（g因子g ” ，g ⊥和零场分裂D）杂质中心M 3d -V Mg 和M 3d -Li + （其中M 3d = Cr 3 + 或Mn 4 + ，V Mg 是M中Mg 2 + 的空位 3d 掺杂的MgO晶体由高阶扰动公式计算得出，该公式包括3d 3 离子的晶体场（CF）和电荷转移（CT）机理呈四边形对称。计算结果与实验值基本吻合。从计算结果可以看出，EPR参数的CT机制的相对重要性随着3d 3 离子价态的增加而增加。因此，对于晶体中的高价3d n 离子，对EPR参数的合理解释应同时考虑CF和CT机制。缺陷结构（以中间M 3d 和V Mg 或Li + 的位移ΔR为特征）从计算中获得了这些四方杂质中心在Mg 2 + 位点处的sup>）。结果与基于静电相互作用的预期一致。

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