Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu2+ center in beta-Ca-3(PO4)(2)

doi:10.1088/0031-8949/84/02/025702

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	Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu2+ center in beta-Ca-3(PO4)(2)
	Zheng, Wen-Chen 2; Zhang, Dong-Ting 2; He, Lv 1,3; Su, Ping 2
刊名	PHYSICA SCRIPTA
	2011-08-01
卷号	84 期号:2 页码:4
ISSN号	0031-8949
DOI	10.1088/0031-8949/84/02/025702
通讯作者	Zheng, Wen-Chen(zhengwc1@163.com)
英文摘要	The four optical band positions and six spin-Hamiltonian parameters (the g factors g(i) and the hyperfine structure constants A(i), i = x, y, z) for the rhombic Cu2+ center in fi-Ca-3(PO4)(2) are calculated by two theoretical methods: the complete diagonalization (of energy matrix) method and the perturbation theory method (PTM). Both methods are based on the cluster approach, in which the covalence due to admixture of ligands to the central metal ion is considered. The calculated results of the two methods are close to each other and agree with the experimental values. This suggests that both methods are effective in explaining the optical and electron paramagnetic resonance data for d(9) ions in crystals. The calculations also show that although the admixture of vertical bar d(z)(2)> to the ground state wave function is small, it should not be neglected in calculations of spin-Hamiltonian parameters. So, in PTM, the high-order perturbation formulae of spin-Hamiltonian parameters based on the cluster approach for d(9) ion in rhombic symmetry should be derived by taking into account the admixture of the vertical bar d(z)(2)> state to the vertical bar d(x2-y2)> ground state.
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000294727900028
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/104293]
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.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 2.Sichuan Univ, Dept Mat Sci, Chengdu 610064, Peoples R China 3.Zhejiang Normal Univ, Dept Phys, Jinhua 321004, Peoples R China
推荐引用方式 GB/T 7714	Zheng, Wen-Chen,Zhang, Dong-Ting,He, Lv,et al. Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu2+ center in beta-Ca-3(PO4)(2)[J]. PHYSICA SCRIPTA,2011,84(2):4.
APA	Zheng, Wen-Chen,Zhang, Dong-Ting,He, Lv,&Su, Ping.(2011).Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu2+ center in beta-Ca-3(PO4)(2).PHYSICA SCRIPTA,84(2),4.
MLA	Zheng, Wen-Chen,et al."Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu2+ center in beta-Ca-3(PO4)(2)".PHYSICA SCRIPTA 84.2(2011):4.