Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets
文献类型：期刊论文
| 作者 | C. X. Zhang ; X. Y. Kuang ; G. D. Li ; H. Wang |
| 刊名 | Chemical Physics Letters
 |
| 出版日期 | 2007 |
| 卷号 | 441期号:1-3页码:143-147 |
| 关键词 | electron-paramagnetic-resonance optical spectroscopy crystals ions field ca3al2ge3o12 spectra site coordination luminescence |
| ISSN号 | 0009-2614 |
| 中文摘要 | Local lattice structure distortion study of octahedral Fe3+ center in garnets Ca3M2Ge3O12 (M = At, Ga, Sc, In, Lu) has been performed systematically based on the diagonalization of the complete energy matrices of the electron-electron repulsion, the spin-orbit coupling and the trigonal ligand-field interaction for a d(5) configuration ion in a trigonal ligand field. From the EPR calculation, the local structure distortion parameters Delta R and Delta 0 are determined, respectively. These results illuminate a microscopic origin of various ligand field parameters used empirically for the interpretation of electron paramagnetic resonance experiments. It is found that the theoretical results of the electron paramagnetic resonance spectra for Fe3+ center in garnets Ca3M2Ge3O12 (M = Al, Ga, Sc, In, Lu) are in good agreement with the experimental findings. Although the local lattice structures around the M3+ (NI At, Ga, Sc, In, Lu) ions are obviously different, the local lattice structures around the dopants are rather similar. Moreover, it is noted that the empirical impurity-ligand distance R approximate to R-H + 1/2 (r(i) - r(h)) is not suitable for Fe3+ in garnets Ca3M2Ge3O12 (M = Al, Ga, Sc, In, Lu). (C) 2007 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34018]  |
| 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 | C. X. Zhang,X. Y. Kuang,G. D. Li,et al. Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets[J]. Chemical Physics Letters,2007,441(1-3):143-147. |
| APA | C. X. Zhang,X. Y. Kuang,G. D. Li,&H. Wang.(2007).Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets.Chemical Physics Letters,441(1-3),143-147. |
| MLA | C. X. Zhang,et al."Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets".Chemical Physics Letters 441.1-3(2007):143-147. |
入库方式： OAI收割
来源：金属研究所
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