Theoretical studies of EPR parameters and defect structures for Ni2+ ions in corundum

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	Theoretical studies of EPR parameters and defect structures for Ni2+ ions in corundum
	W. Fang; Q. W. Wang; W. Y. Yang; W. C. Zheng
	2013
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	408 页码:169-174
摘要	In this paper, fourth-order perturbation formulae of zero-field splitting (ZFS) parameter D and g-factors g(parallel to), g(perpendicular to) for ground state (3)A(2g) of 3d(8) ions in the trigonal crystal field (CF) have been derived by perturbation theory method (PTM), and the complete energy matrices (45 x 45) including low symmetry ligand field (C-3v), Coulomb interactions and spin-orbital (SO) coupling interaction for 3d(8) ions have been constructed, in the strong-field scheme. In these formulae, both the contributions from the SO of the central 3d ion and the ligands taken into account by using the two SO coupling parameter model, and the contributions to the ZFS from all excited states are included. These PTM formulae and complete energy matrices are applied to investigate the EPR parameters D and g-factors for Ni2+ ions in Al2O3 crystals unifiedly, and the calculated results of PTM and complete diagonalization method (CDM) are not only close to each other but also in good agreement with the experimental data, and the local structure of [NiO6](10-) cluster is determined quantitatively. Furthermore, the validities of the present formulae are tested further by the comparison of calculated results of the formula and these of CDM based on intermediate-CF scheme, and the comparison shows that the calculated results with these two different methods are in mutually good agreement with each other in all different trigonal crystal environments, which also suggest that these fourth-order perturbation formulae are suitable for explaining both D and g-factors for 3d(8) ions in trigonally distorted octahedral field. (C) 2012 Elsevier B.V. All rights reserved.
部门归属	[fang, wang ; wang, quan-wu ; yang, wen-yan] chongqing univ sci & technol, dept math & phys, chongqing 401331, peoples r china. [zheng, wen-chen] 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. ; fang, w (reprint author), chongqing univ sci & technol, dept math & phys, chongqing 401331, peoples r china. ; mailfangwang@163.com
关键词	Fourth-order Perturbation Formulae Two Spin-orbit Coupling Parameter Defect Structure [Nio6](10-) Cluster Paramagnetic Resonance Absorption Spin-hamiltonian Parameters Trigonal Crystal-field Centers Pressure Nickel Al2o3 3d(8)
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71203
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. Fang,Q. W. Wang,W. Y. Yang,et al. Theoretical studies of EPR parameters and defect structures for Ni2+ ions in corundum[J]. Physica B-Condensed Matter,2013,408:169-174.
APA	W. Fang,Q. W. Wang,W. Y. Yang,&W. C. Zheng.(2013).Theoretical studies of EPR parameters and defect structures for Ni2+ ions in corundum.Physica B-Condensed Matter,408,169-174.
MLA	W. Fang,et al."Theoretical studies of EPR parameters and defect structures for Ni2+ ions in corundum".Physica B-Condensed Matter 408(2013):169-174.