{"title":"Theoretical studies on the local structure and spin Hamiltonian parameters for Cu2+ ions in LiTaO3 crystal","authors":"Yun Chen, Lu Tang, Houdao Cai, Meiyun Zhang, Xunjie Wang, Cuidi Feng, Wenbo Xiao, Huaming Zhang","doi":"10.1002/mrc.5414","DOIUrl":null,"url":null,"abstract":"<p>The local structure and spin Hamiltonian parameters (SHPs) <i>g</i> factors (<i>g</i><sub><i>x</i></sub>, <i>g</i><sub><i>y</i></sub>, <i>g</i><sub><i>z</i></sub>) and the hyperfine structure constants (<i>A</i><sub><i>x</i></sub>, <i>A</i><sub><i>y</i></sub>, <i>A</i><sub><i>z</i></sub>) for Cu<sup>2+</sup> doped in the LiTaO<sub>3</sub> crystal are theoretically investigated by the perturbation formulas for a 3d<sup>9</sup> ion under rhombically elongated octahedral based on the cluster approach. The impurity Cu<sup>2+</sup> was assumed to occupy the host trigonally-distorted octahedral Li<sup>+</sup> site and experience the Jahn–Teller (JT) distortion from the host trigonal octahedral [TaO<sub>6</sub>]<sup>10−</sup> to the impurity rhombically elongated octahedral [CuO<sub>6</sub>]<sup>10−</sup>. Based on the calculations, the impurity-ligand bond lengths parallel and perpendicular to the <i>C</i><sub>2</sub>-axis are found to be <i>R</i><sub>||</sub>(≈ 2.305 Å) and <i>R</i><sub>⊥</sub> (≈ 2.112 Å) for the studied [CuO<sub>6</sub>]<sup>10−</sup> cluster, with the planar bond angle θ (≈ 78.2°). Meanwhile, the ground-state wave function for Cu<sup>2+</sup> center in LiTaO<sub>3</sub> was also obtained. The calculated SHPs based on the above local lattice distortions agree well with the experimental data, and the results are discussed.</p>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Magnetic Resonance in Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/mrc.5414","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
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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