Theoretical studies on the local structure and spin Hamiltonian parameters for Cu2+ ions in LiTaO3 crystal

IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Magnetic Resonance in Chemistry Pub Date : 2023-11-17 DOI:10.1002/mrc.5414
Yun Chen, Lu Tang, Houdao Cai, Meiyun Zhang, Xunjie Wang, Cuidi Feng, Wenbo Xiao, Huaming Zhang
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Abstract

The local structure and spin Hamiltonian parameters (SHPs) g factors (gx, gy, gz) and the hyperfine structure constants (Ax, Ay, Az) for Cu2+ doped in the LiTaO3 crystal are theoretically investigated by the perturbation formulas for a 3d9 ion under rhombically elongated octahedral based on the cluster approach. The impurity Cu2+ was assumed to occupy the host trigonally-distorted octahedral Li+ site and experience the Jahn–Teller (JT) distortion from the host trigonal octahedral [TaO6]10− to the impurity rhombically elongated octahedral [CuO6]10−. Based on the calculations, the impurity-ligand bond lengths parallel and perpendicular to the C2-axis are found to be R||(≈ 2.305 Å) and R (≈ 2.112 Å) for the studied [CuO6]10− cluster, with the planar bond angle θ (≈ 78.2°). Meanwhile, the ground-state wave function for Cu2+ center in LiTaO3 was also obtained. The calculated SHPs based on the above local lattice distortions agree well with the experimental data, and the results are discussed.

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LiTaO3晶体中Cu2+离子的局部结构和自旋哈密顿参数的理论研究。
利用基于簇法的3d9离子在正交八面体下的微扰公式,从理论上研究了掺杂Cu2+在LiTaO3晶体中的局部结构、自旋哈密顿参数(SHPs)、g因子(gx、gy、gz)和超精细结构常数(Ax、Ay、Az)。假设杂质Cu2+占据了主体三角畸变八面体Li+的位置,并经历了从主体三角八面体[TaO6]10-到杂质菱形拉长八面体[CuO6]10-的Jahn-Teller (JT)畸变。根据计算,研究的[CuO6]10-簇平行和垂直于C2轴的杂质-配体键长为R||(≈2.305 Å)和R⊥(≈2.112 Å),平面键角为θ(≈78.2°)。同时,得到了LiTaO3中Cu2+中心的基态波函数。基于上述局域晶格畸变计算的SHPs与实验数据吻合较好,并对结果进行了讨论。
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来源期刊
CiteScore
4.70
自引率
10.00%
发文量
99
审稿时长
1 months
期刊介绍: MRC is devoted to the rapid publication of papers which are concerned with the development of magnetic resonance techniques, or in which the application of such techniques plays a pivotal part. Contributions from scientists working in all areas of NMR, ESR and NQR are invited, and papers describing applications in all branches of chemistry, structural biology and materials chemistry are published. The journal is of particular interest not only to scientists working in academic research, but also those working in commercial organisations who need to keep up-to-date with the latest practical applications of magnetic resonance techniques.
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