Ca(OD)<sub>2</sub>:Cu<sup>2+</sup>局部结构及自旋哈密顿参量研究

李超英; 杨建荣

doi:10.3969/j.issn.1001-0548.2012.03.016

Ca(OD)₂:Cu²⁺局部结构及自旋哈密顿参量研究

李超英¹,
杨建荣^1,2

1.
上饶师范学院物理与电子信息学院江西上饶 334000;
2.
上海交通大学物理系上海闵行区 200240

详细信息

作者简介:
李超英(1958-),女,副教授,主要从事光电信息材料方面的研究.

中图分类号: O737
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出版历程
- 收稿日期: 2010-06-18
- 修回日期: 2011-04-11
- 刊出日期: 2012-06-14

Theoretical Explanation of the Local Structures and Spin Hamiltonian Parameters in Ca(OD)₂ of the Tetragonal Cu²⁺ Center

LI Chao-ying¹,
YANG Jian-rong^1,2

1.
College of Physics and Electronic Information,Shangrao Normal College Shangrao Jiangxi 334000;
2.
Department of Physics,Shanghai Jiaotong University Minhang Shanghai 200240

摘要

摘要: 利用离子簇模型,建立了3d9离子在四角对称下的高阶微扰公式,并计算了Ca(OD)2:Cu2+的自旋哈密顿参量g因子g||、g⊥和超精细结构常数A||、A⊥。在所得的微扰公式中,杂质中心四角畸变对g因子的贡献用四角晶场参量DS和Dt表示。由于晶体中顺磁杂质中心的自旋哈密顿参量与其缺陷结构密切相关,计算获得了Cu2+杂质中心缺陷结构信息,即由于Jahn-Teller效应配体氧八面体沿着四次轴方向的伸长约0.008 3 nm。计算结果表明理论与实验符合较好。
- Ca(OD)2 /
- 晶体场 /
- Cu2+离子 /
- 电子顺磁共振
Abstract: Based on the cluster approach, the high-order perturbation formulas for a 3d9 ion in tetragonal octahedral are established and applied to the studies of the spin Hamiltonian parameters of the g facts g|| and g⊥ and the hyperfine structure constants A|| and A⊥. In these formulas, the contributions to the g factors from the tetragonal distortion are characterized by the tetragonal field parameters DS and Dt. Since the spin Hamiltonian parameters are sensitive to the local structure of a paramagnetic impurity center, the defect structure of Cu2+ center in Ca(OD)2 crystal is estimated, the oxygen octahedron is found to undergo the local elongation ΔZ (0.008 3 nm) along the C4 axis. Based on the above local structure, the calculated results show good agreement with the experimental data, and the defect structure of Cu2+ center in Ca(OD)2 crystal.
- Ca(OD)2 /
- crystal field theory /
- Cu2+ ion /
- electron paramagnetic resonance