EPR theoretical study of local molecular structure for tetrahedral Fe3+ centers in zinc oxide
文献类型：期刊论文
| 作者 | J. F. Li ; X. Y. Kuang ; A. J. Mao ; X. M. Tan |
| 刊名 | Chemical Physics Letters
 |
| 出版日期 | 2006 |
| 卷号 | 429期号:1-3页码:266-270 |
| 关键词 | spin-transition paramagnetic resonance magnetic-properties thermal hysteresis zno compound crystals iron(ii) field temperature |
| ISSN号 | 0009-2614 |
| 中文摘要 | A theoretical method for studying the inter-relation between electronic and molecular structure has been proposed by diagonalizing the complete energy matrices for a d(5) configuration ion in a trigonal ligand field. As for ZnO:Fe3+ system, the local lattice distortion for the tetrahedral Fe3+ centers in zinc oxide has been investigated by considering the second-order and fourth-order EPR parameters D and (a - F) simultaneously. The results indicate that the local lattice structure around tetrahedral Fe3+ centers exhibits a compression distortion, i.e., the (FeO4)(5-) entity in ZnO:Fe3+ system is smaller than the (ZnO)(6-) entity in ZnO crystal. The local lattice structure distortion parameters Delta R = -0.119 A and Delta theta = 0.339 degrees for Fe3+ ion in ZnO:Fe3+ system are determined. Furthermore, the displacements Delta Z(1) = -0.050 A for transition-metal ion along the C-3 axis, and Delta Z(2) = -0.169 A for the distance variation between the O-2(-) along the C-3 axis and the lower oxygen plane are obtained. (c) 2006 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/321006/34303]  |
| 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 | J. F. Li,X. Y. Kuang,A. J. Mao,et al. EPR theoretical study of local molecular structure for tetrahedral Fe3+ centers in zinc oxide[J]. Chemical Physics Letters,2006,429(1-3):266-270. |
| APA | J. F. Li,X. Y. Kuang,A. J. Mao,&X. M. Tan.(2006).EPR theoretical study of local molecular structure for tetrahedral Fe3+ centers in zinc oxide.Chemical Physics Letters,429(1-3),266-270. |
| MLA | J. F. Li,et al."EPR theoretical study of local molecular structure for tetrahedral Fe3+ centers in zinc oxide".Chemical Physics Letters 429.1-3(2006):266-270. |
入库方式： OAI收割
来源：金属研究所
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