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Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in [image omitted] (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals
Zheng, W. C.1,2; Mei, Y.1; He, L.1,3
Corresponding AuthorZheng, W. C.(zhengwc1@163.com)
2010
Source PublicationPHILOSOPHICAL MAGAZINE
ISSN1478-6435
Volume90Issue:13Pages:1701-1709
AbstractThe EPR g factors, g// and g perpendicular to, of tetragonally elongated and compressed CuIIN6 octahedral clusters (with the ground states |dx2 - y2 > and |dz2 >, respectively) in [image omitted] (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals were calculated using a two-mechanism model. In the model, the contributions to the g-shifts, gi (= gi - gs, where i = // or perpendicular to; gs approximate to 2.0023 is the free-ion g value), from both the crystal-field (CF) mechanism related to CF excited states and the charge-transfer (CT) mechanism related to CT excited states, which is neglected in the widely-used CF theory, were considered. For the CF mechanism, two theoretical methods, the perturbation theory method (PTM) and the complete diagonalization (of energy matrix) method (CDM), were applied. The CF parameters used were calculated from the superposition model, in which the structural data for CuIIN6 clusters in [image omitted] crystals were measured exactly by X-ray diffraction. The calculated g factors for both the tetragonally elongated and compressed CuIIN6 octahedra are in reasonable agreement with the experimental values. For the strongly covalent CuIIN6 clusters in crystals with different ground states, both the PTM and CDM can be applied to calculate the g-shifts, [image omitted], arising from the CF mechanism, but exact and reasonable calculations of g factors should take both CF and CT mechanisms into account.
Keywordcrystal field electron paramagnetic resonance octahedral cluster charge transfer
DOI10.1080/14786430903459683
Indexed BySCI
Language英语
WOS Research AreaMaterials Science ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000277675300002
PublisherTAYLOR & FRANCIS LTD
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/102782
Collection中国科学院金属研究所
Corresponding AuthorZheng, W. C.
Affiliation1.Sichuan Univ, Dept Mat Sci, Chengdu 610064, Peoples R China
2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
3.Zhejiang Normal Univ, Dept Phys, Jinhua 321004, Peoples R China
Recommended Citation
GB/T 7714
Zheng, W. C.,Mei, Y.,He, L.. Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in [image omitted] (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals[J]. PHILOSOPHICAL MAGAZINE,2010,90(13):1701-1709.
APA Zheng, W. C.,Mei, Y.,&He, L..(2010).Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in [image omitted] (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals.PHILOSOPHICAL MAGAZINE,90(13),1701-1709.
MLA Zheng, W. C.,et al."Studies of the g factors for the tetragonally elongated and compressed CuIIN6 octahedra in [image omitted] (MI = K, Rb, Cs; MII = Ca, Sr, Ba, Pb) crystals".PHILOSOPHICAL MAGAZINE 90.13(2010):1701-1709.
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