单晶LiHSO4: VO2+的EPR谱及吸收光谱的理论研究

J4 ›› 2009, Vol. 26 ›› Issue (4): 394-397.

单晶LiHSO4: VO2+的EPR谱及吸收光谱的理论研究

龚劲涛

绵阳师范学院物理与电子工程学院,绵阳,621000

收稿日期:2008-12-05 修回日期:2009-01-19 出版日期:2009-07-28 发布日期:2009-06-29
通讯作者: 龚劲涛（1968.8-）,女, 硕士, 副教授, 四川蓬溪人,主要从事理论物理学及光学方面的研究工作. E-mail: gongjt08@163.com
基金资助:
绵阳师范学院青年基金资助课题(MA2005020).

Theoretical studies of EPR and optical absorption spectra for LiHSO4: VO2+ crystal

GONG Jin-Tao

School of Physics and Electron, Mianyang Normal University, Mianyang 621000, China

Received:2008-12-05 Revised:2009-01-19 Published:2009-07-28 Online:2009-06-29

摘要/Abstract

摘要：

考虑到配体离子的自旋－轨道耦合作用对光谱和电子顺磁共振谱的贡献不可忽略，本文采用3d1离子在四角对称下基于双自旋－轨道耦合模型的高阶微扰公式和晶场理论公式，理论计算了LiHSO4: VO2+晶体的光谱和电子顺磁共振（EPR）参量g因子g//，g⊥和超精细结构常数A//，A⊥。计算结果与实验发现很好符合。由于晶体中过渡金属离子中心的EPR参量与其缺陷结构紧密相关，理论计算还获得了V4+杂质中心缺陷结构的信息。我们对理论结果的合理性进行了讨论。

关键词: 光谱学, 电子顺磁共振参量, 缺陷结构, LiHSO4: VO2+晶体

Abstract:

Taking into account the contribution of the spin-orbital coupling interaction of the ligand to optical and electron paramagnetic resonance (EPR) spectra can not be negnected, the optical and EPR spectra (g factors g//, g⊥ and hyperfine structure constant A//, A⊥) for LiHSO4: VO2+ crystal are calculated from the high-order perturbation formulas on basis of double-spin-orbital coupling model and crystal-field theory for 3d1 ion in tetragonal symmetry. The calculated results are in agreement with the observed values. Since the EPR parameters are sensitive to the local structure of a paramagnetic impurity center, the defect structure of V4+ center in LiHSO4 crystal is obtained. The validity of the results is discussed.

Key words: spectroscopy, electron paramagnetic resonance spectra, defect structure, LiHSO4: VO2+ crystal

龚劲涛. 单晶LiHSO4: VO2+的EPR谱及吸收光谱的理论研究[J]. J4, 2009, 26(4): 394-397.

GONG Jin-Tao. Theoretical studies of EPR and optical absorption spectra for LiHSO4: VO2+ crystal[J]. J4, 2009, 26(4): 394-397.

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