掺铜氯化镉晶体的电子顺磁共振谱及局域晶格的理论研究

采用晶体场理论和3d9电子组态在平面四角晶场中的g因子和超精细结构常数A的三阶微扰计算公式以及 CdCl2 :Cu2 + 晶体的局域结构与 EPR 谱之间的定量关系,合理解释了 CdCl2 :Cu2 + 晶体的 EPR 谱及局域晶体结构, 所得 EPR 参量与实验观测相符合。研究发现芯极化常数约为0.2827。平面四角键长的变化约为 0.013 nm。因此,CdCl2 晶体中掺杂Cu2 + 后,由于静态 Jahn-Teller 效应引起的晶格驰豫,导致晶格在平面四角内发生了略微伸长的畸变。

Abstract

By using the crystal-field theory and third-order perturbation formula of g factor and the hyperfine structure constants A for the 3d9 electronic configuration in the planar tetragonal crystal-field as well as the quantitative relationship between the local lattice structure for the CdCl2 :Cu2 + and the electron paramagnetic resonance (EPR) spectra, the EPR spectra and local lattice structure for the CdCl2 :Cu2 + are reasonably explained. The results are well consistent with experimental findings. The core polarization constant 0.2827 was obtained. The variety of the bond length of planar tetragon is 0.013 nm. Thus, when Cu2 + is doped in CdCl2 crystal, due to the static Jahn-Teller effect, the lattice relaxation leads to the small elongation distortion in the planar tetragon.

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王利娟, 张百珊, 吴英. 掺铜氯化镉晶体的电子顺磁共振谱及局域晶格的理论研究[J]. 量子电子学报, 2010, 27(6): 665. WANG Li-juan, ZHANG Bai-shan, WU Ying. Theoretical investigation of EPR spectra and local structure of Cu²⁺-doped CdCl₂ crystal[J]. Chinese Journal of Quantum Electronics, 2010, 27(6): 665.

掺铜氯化镉晶体的电子顺磁共振谱及局域晶格的理论研究

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