Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu(2+) center in beta-Ca(3)(PO(4))(2)

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	Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu(2+) center in beta-Ca(3)(PO(4))(2)
	W. C. Zheng; D. T. Zhang; L. He; P. Su
	2011
发表期刊	Physica Scripta
ISSN	0031-8949
卷号	84 期号:2
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 Cu(2+) center in fi-Ca(3)(PO(4))(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.
部门归属	[zheng, wen-chen; zhang, dong-ting; su, ping] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [he, lv] zhejiang normal univ, dept phys, jinhua 321004, peoples r china. [he, lv] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zheng, wc (reprint author), sichuan univ, dept mat sci, chengdu 610064, peoples r china;zhengwc1@163.com
关键词	Beta-tricalcium Phosphate Atomic Screening Constants Single-crystals Spectroscopic Properties Scf Functions Epr-spectra Ions Sites Field Absorption
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30976
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. C. Zheng,D. T. Zhang,L. He,et al. Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu(2+) center in beta-Ca(3)(PO(4))(2)[J]. Physica Scripta,2011,84(2).
APA	W. C. Zheng,D. T. Zhang,L. He,&P. Su.(2011).Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu(2+) center in beta-Ca(3)(PO(4))(2).Physica Scripta,84(2).
MLA	W. C. Zheng,et al."Investigation of the optical spectra and spin-Hamiltonian parameters for the rhombic Cu(2+) center in beta-Ca(3)(PO(4))(2)".Physica Scripta 84.2(2011).