Theoretical studies of the optical spectrum band positions and spin-Hamiltonian parameters for VO(2+) ions in MgNH(4)PO(6)center dot 6H(2)O crystal from three microscopic methods

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	Theoretical studies of the optical spectrum band positions and spin-Hamiltonian parameters for VO(2+) ions in MgNH(4)PO(6)center dot 6H(2)O crystal from three microscopic methods
	W. C. Zheng; L. He; W. Fang; H. G. Liu
	2008
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 VO(2+) ions in MgNH(4)PO(6)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.
部门归属	[zheng, wen-chen; he, lv; fang, wang; liu, hong-gang] sichuan univ, dept mat sci, chengdu 610064, sichuan, peoples r china. [zheng, wen-chen] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zheng, wc (reprint author), sichuan univ, dept mat sci, wujing 29, chengdu 610064, sichuan, peoples r china;zhengwc1@163.com
关键词	Electron Paramagnetic Resonance Optical Spectrum Crystal-field Theory Vo(2+) Mgnh(4)Po(6)Center Dot 6h(2)o Electron-paramagnetic-res Magnetic-resonance Single-crystals Epr Parameters Vanadyl Ion Absorption Impurity Systems Esr
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33382
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. C. Zheng,L. He,W. Fang,et al. Theoretical studies of the optical spectrum band positions and spin-Hamiltonian parameters for VO(2+) ions in MgNH(4)PO(6)center dot 6H(2)O crystal from three microscopic methods[J]. Physica B-Condensed Matter,2008,403(23-24):4171-4173.
APA	W. C. Zheng,L. He,W. Fang,&H. G. Liu.(2008).Theoretical studies of the optical spectrum band positions and spin-Hamiltonian parameters for VO(2+) ions in MgNH(4)PO(6)center dot 6H(2)O crystal from three microscopic methods.Physica B-Condensed Matter,403(23-24),4171-4173.
MLA	W. C. Zheng,et al."Theoretical studies of the optical spectrum band positions and spin-Hamiltonian parameters for VO(2+) ions in MgNH(4)PO(6)center dot 6H(2)O crystal from three microscopic methods".Physica B-Condensed Matter 403.23-24(2008):4171-4173.