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Theoretical study of spin-singlet contributions to zero-field splitting of a 3d(6) ion in a trigonal ligand field and applications to Fe2+ in FeSiF6 center dot 6H(2)O and FeCO3
Li, Zhe1; Kuang, Xiao-Yu1,2; Yang, Tao-Fen1; Li, Ying1
Corresponding AuthorKuang, Xiao-Yu(scu_kuang@163.com)
2008
Source PublicationMOLECULAR PHYSICS
ISSN0026-8976
Volume106Issue:24Pages:2677-2683
AbstractThe complete energy matrix (210 x 210) for d(6)(d(4)) configuration ions in a trigonal ligand field is constructed. The energy levels and zero-field splitting parameters in ferrous fluosilicate and ferrous carbonate are studied. The contributions of spin singlets to zero-field splitting parameters in a trigonal ligand field are investigated for the first time. The calculation results indicate that the spin-singlet contribution to second-order zero-field splitting parameter D is negligible, but the contributions to fourth-order zero-field splitting parameter a - F cannot be neglected. Moreover, it is found that the stronger the trigonal ligand field, the larger are the spin-singlet contributions to the zero-field splitting parameters.
Keywordcrystal fields electronic structure EPR
Funding OrganizationEducation Ministry ; National Natural Science Foundation
DOI10.1080/00268970802631763
Indexed BySCI
Language英语
Funding ProjectEducation Ministry[20050610011] ; National Natural Science Foundation[10774103]
WOS Research AreaPhysics
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS IDWOS:000263929200003
PublisherTAYLOR & FRANCIS LTD
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/93175
Collection中国科学院金属研究所
Corresponding AuthorKuang, Xiao-Yu
Affiliation1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610064, Peoples R China
2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
Recommended Citation
GB/T 7714
Li, Zhe,Kuang, Xiao-Yu,Yang, Tao-Fen,et al. Theoretical study of spin-singlet contributions to zero-field splitting of a 3d(6) ion in a trigonal ligand field and applications to Fe2+ in FeSiF6 center dot 6H(2)O and FeCO3[J]. MOLECULAR PHYSICS,2008,106(24):2677-2683.
APA Li, Zhe,Kuang, Xiao-Yu,Yang, Tao-Fen,&Li, Ying.(2008).Theoretical study of spin-singlet contributions to zero-field splitting of a 3d(6) ion in a trigonal ligand field and applications to Fe2+ in FeSiF6 center dot 6H(2)O and FeCO3.MOLECULAR PHYSICS,106(24),2677-2683.
MLA Li, Zhe,et al."Theoretical study of spin-singlet contributions to zero-field splitting of a 3d(6) ion in a trigonal ligand field and applications to Fe2+ in FeSiF6 center dot 6H(2)O and FeCO3".MOLECULAR PHYSICS 106.24(2008):2677-2683.
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