Theoretical studies of the optical spectrum band positions and spin-Hamiltonian parameters for VO2+ ions in MgNH4PO6 center dot 6H(2)O crystal from three microscopic methods | |
Zheng, Wen-Chen1,2; He, Lv1; Fang, Wang1; Liu, Hong-Gang1 | |
刊名 | PHYSICA B-CONDENSED MATTER |
2008-12-15 | |
卷号 | 403期号:23-24页码:4171-4173 |
关键词 | Electron paramagnetic resonance Optical spectrum Crystal-field theory VO2+ MgNH4PO6 center dot 6H(2)O |
ISSN号 | 0921-4526 |
DOI | 10.1016/j.physb.2008.09.001 |
通讯作者 | Zheng, Wen-Chen(zhengwc1@163.com) |
英文摘要 | The optical spectrum band positions and spin-Hamiltonian parameters (g factors g(parallel to), g(perpendicular to) and hyperfine structure constants A(parallel to), A(perpendicular to)) for VO2+ ions in MgNH4PO6 center dot 6H(2)O Crystal are calculated from three microscopic theoretical methods, namely, two complete diagonalization (of energy matrix) methods (CDM-I and CDM-II) and the perturbation theory method (PTM). In CDM-I, the Hamiltonian related to energy matrix does not contain the Zeeman interaction term and the energy matrix is established from the weak-field basis functions: while in CDM-II, the Hamiltonian includes the Zeeman interaction term and the energy matrix is established from the strong-field basis functions. The calculated results from the three methods are not only very close to one another, but also in keeping with the experimental values. This suggests that the three microscopic methods can be applied to the theoretical studies of optical and EPR spectral data for 3d(1) (or some other 3d(n)) ions in crystals. (C) 2008 Elsevier B.V. All rights reserved. |
WOS研究方向 | Physics |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE BV |
WOS记录号 | WOS:000261910300005 |
内容类型 | 期刊论文 |
源URL | [http://ir.imr.ac.cn/handle/321006/94549] |
专题 | 金属研究所_中国科学院金属研究所 |
通讯作者 | Zheng, Wen-Chen |
作者单位 | 1.Sichuan Univ, Dept Mat Sci, Chengdu 610064, Sichuan, 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 | Zheng, Wen-Chen,He, Lv,Fang, Wang,et al. Theoretical studies of the optical spectrum band positions and spin-Hamiltonian parameters for VO2+ ions in MgNH4PO6 center dot 6H(2)O crystal from three microscopic methods[J]. PHYSICA B-CONDENSED MATTER,2008,403(23-24):4171-4173. |
APA | Zheng, Wen-Chen,He, Lv,Fang, Wang,&Liu, Hong-Gang.(2008).Theoretical studies of the optical spectrum band positions and spin-Hamiltonian parameters for VO2+ ions in MgNH4PO6 center dot 6H(2)O crystal from three microscopic methods.PHYSICA B-CONDENSED MATTER,403(23-24),4171-4173. |
MLA | Zheng, Wen-Chen,et al."Theoretical studies of the optical spectrum band positions and spin-Hamiltonian parameters for VO2+ ions in MgNH4PO6 center dot 6H(2)O crystal from three microscopic methods".PHYSICA B-CONDENSED MATTER 403.23-24(2008):4171-4173. |
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