Theoretical calculations of the spin-Hamiltonian parameters from a two-mechanism model for Cr5+ions in MVO3 (M = Li, Na, K, Rb) crystals
文献类型：期刊论文
| 作者 | W. C. Zheng ; W. Q. Yang ; Y. Mei |
| 刊名 | Molecular Physics
 |
| 出版日期 | 2009 |
| 卷号 | 107期号:21页码:2245-2249 |
| 关键词 | electron paramagnetic resonance charge-transfer mechanism crystal-field theory Cr5+ MVO3 (M = Li Na K Rb) atomic screening constants electron-paramagnetic-res single-crystals scf functions epr vo2+ ion transition spectra livo3 |
| ISSN号 | 0026-8976 |
| 中文摘要 | The spin-Hamiltonian parameters (g factors g//, g perpendicular to and hyperfine structure constants A//, A perpendicular to) of the approximately-tetragonal Cr5+ centers in MVO3 (M = Li, Na, K, Rb) crystals are calculated from the complete high-order perturbation formulas for d1 ions in tetragonal symmetry with the ground state [image omitted]. These formulas are based on a two-mechanism model, in which not only the contribution to spin-Hamiltonian parameters from the crystal-field (CF) mechanism concerning CF excitations, but also that from the charge-transfer (CT) mechanism concerning CT excitations (which is neglected in the widely-used CF theory) are included. The calculated results are in reasonable agreement with the experimental values and the signs of hyperfine structure constants are suggested. The calculations show that for a high valence state dn ion (e.g. Cr5+) in crystals, the exact calculation of spin-Hamiltonian parameters should take the contributions due to both CF and CT mechanisms into account. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32615]  |
| 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 | W. C. Zheng,W. Q. Yang,Y. Mei. Theoretical calculations of the spin-Hamiltonian parameters from a two-mechanism model for Cr5+ions in MVO3 (M = Li, Na, K, Rb) crystals[J]. Molecular Physics,2009,107(21):2245-2249. |
| APA | W. C. Zheng,W. Q. Yang,&Y. Mei.(2009).Theoretical calculations of the spin-Hamiltonian parameters from a two-mechanism model for Cr5+ions in MVO3 (M = Li, Na, K, Rb) crystals.Molecular Physics,107(21),2245-2249. |
| MLA | W. C. Zheng,et al."Theoretical calculations of the spin-Hamiltonian parameters from a two-mechanism model for Cr5+ions in MVO3 (M = Li, Na, K, Rb) crystals".Molecular Physics 107.21(2009):2245-2249. |
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来源：金属研究所
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