zhpsЖурнал прикладной спектроскопииZhurnal Prikladnoii Spektroskopii0514-7506B. I. Stepanov Institute of Physics of the National Academy of Scienceszhps-1001Research ArticleСтатьиОптические спектры и параметры электронного парамагнитного резонанса ионов Cu2+ в кристалле LiNbO3Investigation of Optical Spectra and Electron Paramagnetic Resonance Parameters for Cu2+ Ions in LiNbO3 CrystalZhouZ.-F.ZhouZ.-F.

Шанграо, Цзянси, Шанграо

Shangrao Jiangxi

zifzhou@126.comChenF.ChenF.

Шанграо, Цзянси, Шанграо

Shangrao Jiangxi

YangJ.YangJ.

Шанграо, Цзянси, Шанграо

Shangrao Jiangxi

Колледж физики и электронной информации; Научно-исследовательский центр интеллектуальных инженерных технологий электронных деталей автомобилейCollege of Physics and Electronic Information, Shangrao Normal College; Research Center of Intelligent Engineering Technology of Electronic Vehicle Parts in Jiangxi Province202222032022892191197Copyright © Zhou Z., Chen F., Yang J., 20222022Zhou Z., Chen F., Yang J.Zhou Z., Chen F., Yang J.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://zhps.ejournal.by/jour/article/view/1001

Исследованы положения полос оптического спектра, параметры электронного парамагнитного резонанса (ЭПР) — g-факторы (gx, gy, gz) и константы сверхтонкой структуры (Ax, Ay, Az) — для ионов Cu2+ в легированном кристалле LiNbO3 с использованием формул для параметров ЭПР3d9-иона в ромбически вытянутых октаэдрах на основе кластерного подхода. Предполагалось, что ион Cu2+ заменит основной Li+ в решетке с отличающимся от исходного Li+ локальным окружением из-за несоответствия размеров и эффекта Яна–Теллера. Для связи Cu-O имеет место удлинение δz (~0.0611 Å) вдоль оси z и дополнительное изменение δr (~0.0861 Å) в плоскости осей x и y. Получена волновая функция основного состояния центра Cu2+ в LiNbO3.

The optical spectrum band positions and electron paramagnetic resonance (EPR) parameters – g factors (gx, gy, gz) and the hyperfine structure constants (Ax, Ay, Az) for Cu2+ doped in LiNbO3 crystal are theoretically investigated using the perturbation formulas of these EPR parameters for a 3d9 ion under rhombically elongated octahedra based on the cluster approach. The doped Cu2+ was assumed to substitute for the host Li+ in the lattice, with a different local environment from the original Li+ due to size mismatch and the Jahn–Teller effect. Based on the calculations, the Cu-O bonds are found to suffer the axial elongation δz (~0.0611 Å) along the z-axis, and the planar bond length experiences an additional variation δr (~0.0861 Å) along the x- and y-axis respectively. Meanwhile, the ground-state wave function for the Cu2+ center in LiNbO3 was also obtained.

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The authors declare that there are no conflicts of interest present.