IMR OpenIR
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
Source PublicationPhysica B-Condensed Matter
ISSN0921-4526
Volume408Pages:169-174
AbstractIn 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.
description.department[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
KeywordFourth-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
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71203
Collection中国科学院金属研究所
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[W. Fang]'s Articles
[Q. W. Wang]'s Articles
[W. Y. Yang]'s Articles
Baidu academic
Similar articles in Baidu academic
[W. Fang]'s Articles
[Q. W. Wang]'s Articles
[W. Y. Yang]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[W. Fang]'s Articles
[Q. W. Wang]'s Articles
[W. Y. Yang]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.