Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+ in trigonally-distorted tetrahedral sites of ZnO and GaN crystals

IMR OpenIR

	Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+ in trigonally-distorted tetrahedral sites of ZnO and GaN crystals; Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+ in trigonally-distorted tetrahedral sites of ZnO and GaN crystals
	W. C. Zheng; L. He; Y. Mei
	2009 ; 2009
发表期刊	Philosophical Magazine ; Philosophical Magazine
ISSN	1478-6435 ; 1478-6435
卷号	89 期号:9 页码:789-796
摘要	The spin-Hamiltonian (SH) parameters (g factors g//, g and hyperfine structure constants 63A//, 63A, 65A//, 65A) for Cu2+ ions in the trigonally-distorted tetrahedral sites of ZnO and GaN crystals are calculated from a complete diagonalization (of energy matrix) method (CDM) based on a two spin-orbit parameter model for d9 ions in trigonal symmetry. In the method, the Zeeman and hyperfine interaction terms are added to the Hamiltonian in the conventional CDM. The calculated results are in good agreement with the experimental values. The calculated SH parameters are also compared with those using the traditional diagonalization method or perturbation method only within the 2T2 term. It appears that, for exact calculations of SH parameters of d9 ions in trigonal tetrahedral clusters in crystals, the present CDM is preferable to the traditional diagonalization method or perturbation method within the 2T2 term. The local structures of Cu2+ centers (which differ from the corresponding structure in the host crystal) in ZnO : Cu2+ and GaN : Cu2+ are obtained from the calculations. The results are discussed.; The spin-Hamiltonian (SH) parameters (g factors g//, g and hyperfine structure constants 63A//, 63A, 65A//, 65A) for Cu2+ ions in the trigonally-distorted tetrahedral sites of ZnO and GaN crystals are calculated from a complete diagonalization (of energy matrix) method (CDM) based on a two spin-orbit parameter model for d9 ions in trigonal symmetry. In the method, the Zeeman and hyperfine interaction terms are added to the Hamiltonian in the conventional CDM. The calculated results are in good agreement with the experimental values. The calculated SH parameters are also compared with those using the traditional diagonalization method or perturbation method only within the 2T2 term. It appears that, for exact calculations of SH parameters of d9 ions in trigonal tetrahedral clusters in crystals, the present CDM is preferable to the traditional diagonalization method or perturbation method within the 2T2 term. The local structures of Cu2+ centers (which differ from the corresponding structure in the host crystal) in ZnO : Cu2+ and GaN : Cu2+ are obtained from the calculations. The results are discussed.
部门归属	[zheng, w. c.; he, l.; mei, y.] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [zheng, w. c.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [he, l.] 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 ; [zheng, w. c.; he, l.; mei, y.] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [zheng, w. c.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [he, l.] 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	Cu2++ Cu2++ Crystal Field Crystal Field Defect Structures Defect Structures Electron Paramagnetic Resonance Electron Paramagnetic Resonance Gan Gan Zno Zno Atomic Screening Constants Atomic Screening Constants Local-structure Local-structure Scf Functions Scf Functions Ions Ions Field Field Fe3++ Fe3++ Epr Epr Impurities Impurities Resonance Resonance
URL	查看原文 ; 查看原文
WOS记录号	WOS:000264274600005 ; WOS:000264274600005
引用统计	被引频次：9[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/321006/32612
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,Y. Mei. Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+ in trigonally-distorted tetrahedral sites of ZnO and GaN crystals, Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+ in trigonally-distorted tetrahedral sites of ZnO and GaN crystals[J]. Philosophical Magazine, Philosophical Magazine,2009, 2009,89, 89(9):789-796, 789-796.
APA	W. C. Zheng,L. He,&Y. Mei.(2009).Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+ in trigonally-distorted tetrahedral sites of ZnO and GaN crystals.Philosophical Magazine,89(9),789-796.
MLA	W. C. Zheng,et al."Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+ in trigonally-distorted tetrahedral sites of ZnO and GaN crystals".Philosophical Magazine 89.9(2009):789-796.