Studies on the local structures of the substitutional and interstitial Ni3+ centers in rutile
文献类型：期刊论文
| 作者 | S. Y. Wu ; X. Y. Gao ; J. Z. Lin ; Q. Fu ; G. D. Lu |
| 刊名 | Chemical Physics
 |
| 出版日期 | 2006 |
| 卷号 | 328期号:1-3页码:26-32 |
| 关键词 | defect structures electron paramagnetic resonance crystal- and ligand fields Ni3+ rutile (TiO2) atomic screening constants doped titanium-dioxide paramagnetic-resonance superposition model optical spectra crystal fields scf functions metal-ions transition tio2 |
| ISSN号 | 0301-0104 |
| 中文摘要 | The local structures of the two rhombic Ni3+ centers (on the substitutional and interstitial sites) in rutile (TiO2) are theoretically studied from the perturbation formulas of the g factors for a 3d(7) ion of low spin (S = 1/2) in rhombically distorted octahedra. In these formulas, the contributions to the g factors from the low symmetrical parts of the crystal-fields as well as the spin-orbit coupling interaction and orbitals of the ligands are taken into account. From the investigations, the ligand octahedron in the substitutional Ni3+ center may suffer a slightly larger axial elongation (characterized by the axial distortion angle Delta alpha(s) approximate to -1.09 degrees) than that (Delta alpha(H)(s) approximate to -0.73 degrees) in the host and the much smaller perpendicular distortion (characterized by the rhombic distortion angle Delta theta(s) approximate to -0.75 degrees) than that (Delta alpha(H)(s) approximate to -9.0 degrees) in the host due to the Jahn-Teller effect. For the interstitial Ni3+ center, the ligand octahedron is found to undergo a smaller compression (characterized by the axial distortion angle Delta alpha(i) approximate to 1.48 degrees) than that (Delta alpha(H)(i) approximate to 8.17 degrees) in the host and a slighter rhombic distortion (Delta theta(i) approximate to 0.1 degrees) than that (Delta theta(H)(i) approximate to 7.0 degrees) in the host due to the Jahn-Teller effect. The calculated g factors based on the above structural parameters show better agreement than those based on the host structural parameters and those in absence of the spin-orbit coupling and the orbitals of the ligands with the experimentally observed values. (c) 2006 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34581]  |
| 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 | S. Y. Wu,X. Y. Gao,J. Z. Lin,et al. Studies on the local structures of the substitutional and interstitial Ni3+ centers in rutile[J]. Chemical Physics,2006,328(1-3):26-32. |
| APA | S. Y. Wu,X. Y. Gao,J. Z. Lin,Q. Fu,&G. D. Lu.(2006).Studies on the local structures of the substitutional and interstitial Ni3+ centers in rutile.Chemical Physics,328(1-3),26-32. |
| MLA | S. Y. Wu,et al."Studies on the local structures of the substitutional and interstitial Ni3+ centers in rutile".Chemical Physics 328.1-3(2006):26-32. |
入库方式： OAI收割
来源：金属研究所
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