Studies on the spin-Hamiltonian parameters of two Cu2+ centers and their defect structures due to Jahn-Teller effect for Cu2+-doped ZnGa2O4 spinel

IMR OpenIR

	Studies on the spin-Hamiltonian parameters of two Cu2+ centers and their defect structures due to Jahn-Teller effect for Cu2+-doped ZnGa2O4 spinel
	W. C. Zheng; Y. Mei; Y. G. Yang; H. G. Liu
	2012
发表期刊	Philosophical Magazine
ISSN	1478-6435
卷号	92 期号:6 页码:760-767
摘要	A complete diagonalization (of energy matrix) method based on the cluster approach (where the covalence effect due to the admixture between the orbitals of the central d(n) ion and that of ligands is considered) was applied to calculate the spin-Hamiltonian parameters (g factors, g(parallel to) and g(perpendicular to), and hyperfine structure constants, A(parallel to) and A(perpendicular to)) for two Cu2+ centers in ZnGa2O4 spinel at the temperature T approximate to 110 K. In both Cu2+ centers, Cu2+ ions occupy the trigonally-distorted octahedral sites 16d and the octahedrons undergo the static Jahn-Teller distortions from trigonal to tetragonally-elongated and tetragonally-compressed, respectively. The calculated spin-Hamiltonian parameters of the elongated Cu2+ center show good agreement with the experimental values and those of the compressed Cu2+ center are close to the observed values. The better agreement of spin-Hamiltonian parameter between calculation and experiment for the compressed Cu2+ center can be acquired by considering a small admixture of vertical bar d(x2-y2)> state to the vertical bar d(z2)> ground state due to the vibrational motion of ligands. The defect structures of both Cu2+ centers (characterized by the ligand displacements a(1) and a(2), respectively) in ZnGa2O4 spinel were also determined from the calculation.
部门归属	[zheng, w. c.; yang, y. g.; liu, h. g.] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [mei, y.] mianyang normal univ, sch phys & elect engn, mianyang 621000, peoples r china. [zheng, w. c.] 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	Crystal Field Defect Structure Electron Paramagnetic Resonance Spinel Jahn-teller Effect Cu2++ Atomic Screening Constants Single-crystals Superposition Model Gyromagnetic Factor Optical-absorption Scf Functions Fe3++ Ions Epr Copper(Ii) Transitions
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60506
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. C. Zheng,Y. Mei,Y. G. Yang,et al. Studies on the spin-Hamiltonian parameters of two Cu2+ centers and their defect structures due to Jahn-Teller effect for Cu2+-doped ZnGa2O4 spinel[J]. Philosophical Magazine,2012,92(6):760-767.
APA	W. C. Zheng,Y. Mei,Y. G. Yang,&H. G. Liu.(2012).Studies on the spin-Hamiltonian parameters of two Cu2+ centers and their defect structures due to Jahn-Teller effect for Cu2+-doped ZnGa2O4 spinel.Philosophical Magazine,92(6),760-767.
MLA	W. C. Zheng,et al."Studies on the spin-Hamiltonian parameters of two Cu2+ centers and their defect structures due to Jahn-Teller effect for Cu2+-doped ZnGa2O4 spinel".Philosophical Magazine 92.6(2012):760-767.