Studies on the spin-Hamiltonian parameters of two Cu2+ centers and their defect structures due to Jahn-Teller effect for Cu2+-doped ZnGa2O4 spinel
文献类型：期刊论文
| 作者 | W. C. Zheng ; Y. Mei ; Y. G. Yang ; H. G. Liu |
| 刊名 | Philosophical Magazine
 |
| 出版日期 | 2012 |
| 卷号 | 92期号:6页码:760-767 |
| 关键词 | crystal field defect structure electron paramagnetic resonance spinel Jahn-Teller effect Cu2+ atomic screening constants single-crystals superposition model gyromagnetic factor optical-absorption scf functions fe3+ ions epr copper(ii) transitions |
| ISSN号 | 1478-6435 |
| 中文摘要 | A complete diagonalization (of energy matrix) method based on the cluster approach (where the covalence effect due to the admixture between the orbitals of the central d(n) ion and that of ligands is considered) was applied to calculate the spin-Hamiltonian parameters (g factors, g(parallel to) and g(perpendicular to), and hyperfine structure constants, A(parallel to) and A(perpendicular to)) for two Cu2+ centers in ZnGa2O4 spinel at the temperature T approximate to 110 K. In both Cu2+ centers, Cu2+ ions occupy the trigonally-distorted octahedral sites 16d and the octahedrons undergo the static Jahn-Teller distortions from trigonal to tetragonally-elongated and tetragonally-compressed, respectively. The calculated spin-Hamiltonian parameters of the elongated Cu2+ center show good agreement with the experimental values and those of the compressed Cu2+ center are close to the observed values. The better agreement of spin-Hamiltonian parameter between calculation and experiment for the compressed Cu2+ center can be acquired by considering a small admixture of vertical bar d(x2-y2)> state to the vertical bar d(z2)> ground state due to the vibrational motion of ligands. The defect structures of both Cu2+ centers (characterized by the ligand displacements a(1) and a(2), respectively) in ZnGa2O4 spinel were also determined from the calculation. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60506]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | W. C. Zheng,Y. Mei,Y. G. Yang,et al. Studies on the spin-Hamiltonian parameters of two Cu2+ centers and their defect structures due to Jahn-Teller effect for Cu2+-doped ZnGa2O4 spinel[J]. Philosophical Magazine,2012,92(6):760-767. |
| APA | W. C. Zheng,Y. Mei,Y. G. Yang,&H. G. Liu.(2012).Studies on the spin-Hamiltonian parameters of two Cu2+ centers and their defect structures due to Jahn-Teller effect for Cu2+-doped ZnGa2O4 spinel.Philosophical Magazine,92(6),760-767. |
| MLA | W. C. Zheng,et al."Studies on the spin-Hamiltonian parameters of two Cu2+ centers and their defect structures due to Jahn-Teller effect for Cu2+-doped ZnGa2O4 spinel".Philosophical Magazine 92.6(2012):760-767. |
入库方式： OAI收割
来源：金属研究所
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