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

doi:10.1016/j.physb.2008.09.001

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	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-Chen 1,2; He, Lv 1; Fang, Wang 1; Liu, Hong-Gang 1
通讯作者	Zheng, Wen-Chen(zhengwc1@163.com)
	2008-12-15
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	403 期号:23-24 页码:4171-4173
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.
关键词	Electron paramagnetic resonance Optical spectrum Crystal-field theory VO2+ MgNH4PO6 center dot 6H(2)O
DOI	10.1016/j.physb.2008.09.001
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000261910300005
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：18[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/94550
专题	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.