Studies of the Local Distortions for Cu2+ in Ba2Zn(HCOO)(6)center dot 4H(2)O Single Crystal

Zhang H. M.; Chen B. J.; Feng C. D.; Xiao W. B.

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Studies of the Local Distortions for Cu2+ in Ba2Zn(HCOO)(6)center dot 4H(2)O Single Crystal

机译：Ba2ZN（HCOO）（6）中心点4h（2）O单晶的Cu2 +局部扭曲的研究

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The high-order perturbation formulas of the electron paramagnetic resonance (EPR) parameters for an orthorhombically elongated octahedral 3d(9) cluster are adopted to analyze the local distortions of divalent copper in Ba2Zn(HCOO)(6)center dot 4H(2)O (BZFA). The doped Cu2+ may substitute the host Zn2+ in the lattice, with different local environments from the original Zn2+, which can strongly affect its EPR parameters. In the calculations, the admixture of d-orbitals in the ground state for the impurity Cu2+ ion under orthorhombic symmetry is considered, and the required molecular orbital coefficients are determined from the cluster approach. The orthorhombic field parameters are correlated with the local lattice distortion (characterized by the axial elongation delta z and the relative perpendicular bond length variation delta r) and can be calculated from the superposition model. The theoretical EPR parameters based on the above local structure are in good agreement with the observed values, and the results are discussed.

机译：采用了对逆型八面体3D（9）簇的电子顺磁共振（EPR）参数的高阶扰动公式，分析了Ba2zn（HCOO）（6）中心点4h（2）O中的二价铜的局部扭曲（BZFA）。掺杂的Cu2 +可以用晶格中的主机Zn2 +代替，具有来自原始Zn2 +的不同本地环境，这可以强烈影响其EPR参数。在计算中，考虑了在正交对称下的杂质Cu2 +离子的基因态中D-轨道的混合物，并且从簇方法确定所需的分子轨道系数。正极形成的邻晶片场参数与局部晶格变形（以轴向伸长倍Z Z和相对垂直键合长度变化ΔR）相关，并且可以从叠加模型计算。基于上述局部结构的理论EPR参数与观察到的值吻合良好，并讨论了结果。

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《Applied Magnetic Resonance》 |2019年第10期|共13页
作者
Zhang H. M.; Chen B. J.; Feng C. D.; Xiao W. B.;
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Nanchang Hangkong Univ Jiangxi Engn Lab Optoelect Testing Technol Nanchang 330063 Jiangxi Peoples R China;

Nanchang Hangkong Univ Jiangxi Engn Lab Optoelect Testing Technol Nanchang 330063 Jiangxi Peoples R China;

Nanchang Hangkong Univ Jiangxi Engn Lab Optoelect Testing Technol Nanchang 330063 Jiangxi Peoples R China;

Nanchang Hangkong Univ Jiangxi Engn Lab Optoelect Testing Technol Nanchang 330063 Jiangxi Peoples R China;

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机译：Ba2ZN（HCOO）（6）中心点4h（2）O单晶的Cu2 +局部扭曲的研究
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Studies of the Local Distortions for Cu2+ in Ba2Zn(HCOO)(6)center dot 4H(2)O Single Crystal

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