Theoretical studies of the spin Hamiltonian parameters for the tetragonal Rh(2+) centers in MgO and CaO
文献类型：期刊论文
| 作者 | S. Y. Wu ; H. M. Zhang ; Y. X. Hu ; X. F. Wang |
| 刊名 | Physica Scripta
 |
| 出版日期 | 2009 |
| 卷号 | 79期号:6 |
| 关键词 | atomic screening constants electron-paramagnetic-res jahn-teller ions hydrogen-production magnetic-properties rh/mgo(001) interface superposition model scf functions complexes crystals |
| ISSN号 | 0031-8949 |
| 中文摘要 | The spin Hamiltonian parameters (the anisotropic g factors, the hyperfine structure constants and the ligand superhyperfine parameters) for the tetragonal Rh(2+) centers in MgO and CaO are theoretically studied from the perturbation formulae of these parameters for a 4d(7) ion in tetragonally elongated octahedra. In these formulae, the related molecular orbital coefficients as well as the ligand unpaired spin densities are determined quantitatively from the cluster approach in a uniform way. The above centers are attributed to Rh(2+) occupying divalent cation sites in MgO (and CaO), associated with a relative elongation of 0.5% ( and 1.4%) along the [001] (or C(4)) axis due to the Jahn-Teller effect. The calculated spin Hamiltonian parameters based on the Jahn-Teller elongations are in good agreement with the observed values. The local structures of the impurity centers are discussed. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32433]  |
| 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,H. M. Zhang,Y. X. Hu,et al. Theoretical studies of the spin Hamiltonian parameters for the tetragonal Rh(2+) centers in MgO and CaO[J]. Physica Scripta,2009,79(6). |
| APA | S. Y. Wu,H. M. Zhang,Y. X. Hu,&X. F. Wang.(2009).Theoretical studies of the spin Hamiltonian parameters for the tetragonal Rh(2+) centers in MgO and CaO.Physica Scripta,79(6). |
| MLA | S. Y. Wu,et al."Theoretical studies of the spin Hamiltonian parameters for the tetragonal Rh(2+) centers in MgO and CaO".Physica Scripta 79.6(2009). |
入库方式： OAI收割
来源：金属研究所
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