Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co2+ centers in LiNbO3 and LiTaO3
文献类型：期刊论文
| 作者 | Wu, Shao-Yi1,2; Lu, Guang-Duo1; Zhang, Zhi-Hong1; Wei, Li-Hua1; Hu, Yue-Xia1 |
| 刊名 | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| 出版日期 | 2009-03-20 |
| 卷号 | 472期号:1-2页码:1-5 |
| ISSN号 | 0925-8388 |
| 关键词 | Inorganic materials Crystal and ligand fields Point defects Electron paramagnetic resonance |
| DOI | 10.1016/j.jallcom.2008.04.054 |
| 通讯作者 | Wu, Shao-Yi(wushaoyi@netease.com) |
| 英文摘要 | The local structures and spin Hamiltonian parameters (g factors g(parallel to), g(perpendicular to) and the hyperfine structure constants) for the trigonal Co2+ centers in LiNbO3 and LiTaO3 are theoretically studied from diagonalization of the 6 x 6 energy matrix within T-4(1) ground state for a 3d(7) ion under trigonal symmetry. The contributions from the admixtures of various J (=1/2, 3/2, 5/2) states and the ligand orbitals and spin-orbit coupling interactions, which were usually ignored in the previous studies, are taken into account in this work. From the calculations, the impurity Co2+ is found not to occupy exactly the host Li+ site but to undergo an off-center displacement 0.06 angstrom (or 0.03 angstrom) away from the oxygen octahedron center in LiNbO3 (or LiTaO3). The theoretical spin Hamiltonian parameters based on the above local structures show good agreement with the experimental data. The various contributions to these parameters are also discussed. (C) 2008 Elsevier B.V. All rights reserved. |
| 资助项目 | UESTC |
| WOS研究方向 | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCIENCE SA |
| WOS记录号 | WOS:000264757200007 |
| 资助机构 | UESTC |
| 源URL | [http://ir.imr.ac.cn/handle/321006/95823]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Wu, Shao-Yi |
| 作者单位 | 1.Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Shao-Yi,Lu, Guang-Duo,Zhang, Zhi-Hong,et al. Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co2+ centers in LiNbO3 and LiTaO3[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2009,472(1-2):1-5. |
| APA | Wu, Shao-Yi,Lu, Guang-Duo,Zhang, Zhi-Hong,Wei, Li-Hua,&Hu, Yue-Xia.(2009).Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co2+ centers in LiNbO3 and LiTaO3.JOURNAL OF ALLOYS AND COMPOUNDS,472(1-2),1-5. |
| MLA | Wu, Shao-Yi,et al."Theoretical investigations of the local structures and spin Hamiltonian parameters for the trigonal Co2+ centers in LiNbO3 and LiTaO3".JOURNAL OF ALLOYS AND COMPOUNDS 472.1-2(2009):1-5. |
入库方式： OAI收割
来源：金属研究所
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