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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Calculations of EPR g factors for the isolated tetragonal Cu~ (2+)(II) centre in mechanically processed YBa_ 2Cu_ 3O_ (7δ) superconductors
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Calculations of EPR g factors for the isolated tetragonal Cu~ (2+)(II) centre in mechanically processed YBa_ 2Cu_ 3O_ (7δ) superconductors

机译：机械加工的YBa_2Cu_3O_（7δ）超导体中孤立的四方Cu〜（2 +）（II）中心的EPR g因子的计算

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摘要

The g factors g ∥ and g ⊥ of the isolated tetragonal Cu(II)O_ 5 cluster in YBa_ 2Cu_ 3O_ (7δ) superconductors induced and suppressed by mechanical processing are calculated from the complete diagonalization (of the energy matrix) method (CDM) and the perturbation theory method (PTM). Both methods are based on the cluster approach where in addition to the contribution of the spinorbit parameter of the central metal ion, the contribution of ligand ion via the covalence effect is taken into account. In the calculations, the structural data of the Cu(II)O_ 5 cluster gained from x-ray diffraction are applied. The results from both the CDM and the PTM are similar and show reasonable agreement with the experimental values. It appears that both methods can be used to explain the EPR g factors for d~ 9 ions in crystals.
机译：根据（能量矩阵）完全对角化法（CDM）计算通过机械处理诱导和抑制的YBa_2Cu_3O_（7δ）超导体中孤立的四方Cu（II）O_ 5团簇的g因子g∥和g factors。摄动理论方法（PTM）。两种方法都基于簇方法，其中除了中心金属离子的自旋轨道参数的贡献外，还考虑了配体离子通过共价效应的贡献。在计算中，应用了从X射线衍射获得的Cu（II）O_5团簇的结构数据。 CDM和PTM的结果相似，并且与实验值显示出合理的一致性。似乎两种方法都可以用来解释晶体中d〜9离子的EPR g因子。

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