STUDIES OF THE SPIN-HAMILTONIAN PARAMETERS AND DEFECT STRUCTURES FOR Cu(2+) IONS IN AgCl and NaCl CRYSTALS FROM A TWO-MECHANISM MODEL

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	STUDIES OF THE SPIN-HAMILTONIAN PARAMETERS AND DEFECT STRUCTURES FOR Cu(2+) IONS IN AgCl and NaCl CRYSTALS FROM A TWO-MECHANISM MODEL
	Y. Mei; W. C. Zheng; L. He
	2010
发表期刊	International Journal of Modern Physics B
ISSN	0217-9792
卷号	24 期号:18 页码:3619-3625
摘要	In this paper, based on a two-mechanism model, we derive the complete high-order perturbation formulas of the spin-Hamiltonian (SH) parameters (g factors g(parallel to), g(perpendicular to) and hyperfine structure constants A(parallel to), A(perpendicular to)) for 3d(9) ions in tetragonally elongated octahedral clusters. In the model, the contributions to SH parameters due to the crystal-field (CF) mechanism related to CF excited states and the charge-transfer (CT) mechanism related to CT exacted states (the CT mechanism is neglected in CF theory, which is widely used to study the SH parameters) are taken into account. From these formulas, the SH parameters of Cu(2+) ions in AgCl and NaCl crystals are calculated. It is found that for the exact explanation of SH parameters of (CuCl(6))(4-) clusters in crystals, the contribution due to CT mechanism should be considered. The relative importance of CT mechanism (characterized by Q(CT)/Q(CF), where Q = Q = Delta(gi) or Lambda((2))(i) , i = parallel to or perpendicular to) increases with the decreasing metal-ligand distance in ( CuCl(6))(4-) clusters. The causes are discussed. The signs of A(i) and the defect structures of Cu(2+) centers in AgCl and NaCl crystals are suggested from the calculations.
部门归属	[mei yang; zheng wen-chen; he lv] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [zheng wen-chen] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [he lv] zhejiang normal univ, dept phys, jinhua 321004, peoples r china.;zheng, wc (reprint author), sichuan univ, dept mat sci, chengdu 610064, peoples r china;zhengwc1@163.com
关键词	Spin-hamiltonian Parameters Mcl (m = Ag Epr Spectra Na) Crystal And ligAnd-field Theory Charge-transfer Mechanism Cu(2+) Atomic Screening Constants Scf Functions Epr Centers Spectra Field Impurities Transition Systems Sites
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31375
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Mei,W. C. Zheng,L. He. STUDIES OF THE SPIN-HAMILTONIAN PARAMETERS AND DEFECT STRUCTURES FOR Cu(2+) IONS IN AgCl and NaCl CRYSTALS FROM A TWO-MECHANISM MODEL[J]. International Journal of Modern Physics B,2010,24(18):3619-3625.
APA	Y. Mei,W. C. Zheng,&L. He.(2010).STUDIES OF THE SPIN-HAMILTONIAN PARAMETERS AND DEFECT STRUCTURES FOR Cu(2+) IONS IN AgCl and NaCl CRYSTALS FROM A TWO-MECHANISM MODEL.International Journal of Modern Physics B,24(18),3619-3625.
MLA	Y. Mei,et al."STUDIES OF THE SPIN-HAMILTONIAN PARAMETERS AND DEFECT STRUCTURES FOR Cu(2+) IONS IN AgCl and NaCl CRYSTALS FROM A TWO-MECHANISM MODEL".International Journal of Modern Physics B 24.18(2010):3619-3625.