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Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu2+ centers in the calcined catalysts CuO-ZnO
Zhang, H. M.1,2; Wu, S. Y.1,3; Zhang, Z. H.1
Corresponding AuthorZhang, H. M.(huamingzhang66@gmail.com)
2011
Source PublicationCONDENSED MATTER PHYSICS
ISSN1607-324X
Volume14Issue:2Pages:6
AbstractThe spin Hamiltonian parameters for the two Cu2+ centers A1 and A2 in the calcined catalysts CuO-ZnO are theoretically investigated using the high order perturbation formulas of these parameters for a 3d(9) ion in tetragonally elongated octahedra. In the above formulas, the tetragonal field parameters Ds and Dt are determined from the superposition model, by considering the relative axial elongation of the oxygen octahedron around the Cu2+ due to the Jahn-Teller effect. Based on the calculations, the relative elongation ratios of about 5% and 3% are obtained for the tetragonal Cu2+ centers A1 and A2, respectively. The theoretical spin Hamiltonian parameters are in good agreement with the observed values for both systems. The larger axial elongation in center A1 is ascribed to the more significant low symmetrical (tetragonal) distortion of the Jahn-Teller effect. The local structures characterized by the above axial elongations are discussed.
KeywordEPR Cu2+ CuO-ZnO defect structures
Funding OrganizationUESTC
DOI10.5488/CMP.14.23703
Indexed BySCI
Language英语
Funding ProjectUESTC
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000292663100011
PublisherINST CONDENSED MATTER PHYSICS NATL ACAD SCIENCES UKRAINE
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/103860
Collection中国科学院金属研究所
Corresponding AuthorZhang, H. M.
Affiliation1.Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China
2.Nanchang Hangkong Univ, Minist Educ, Key Lab Nondestruct Test, Nanchang 330063, Peoples R China
3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Zhang, H. M.,Wu, S. Y.,Zhang, Z. H.. Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu2+ centers in the calcined catalysts CuO-ZnO[J]. CONDENSED MATTER PHYSICS,2011,14(2):6.
APA Zhang, H. M.,Wu, S. Y.,&Zhang, Z. H..(2011).Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu2+ centers in the calcined catalysts CuO-ZnO.CONDENSED MATTER PHYSICS,14(2),6.
MLA Zhang, H. M.,et al."Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu2+ centers in the calcined catalysts CuO-ZnO".CONDENSED MATTER PHYSICS 14.2(2011):6.
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