Theoretical studies of the spin-Hamiltonian parameters and defect structure for the tetragonal Gd3+ center in cubic c-RbZnF3 crystal

A diagonalization (of the energy matrix for which the Hamiltonian contains the free ion, crystal-field interaction and Zeeman interaction terms) method was applied to calculate the spin-Hamiltonian parameters (g factors, g // and , and five zero-field splittings, ) for the tetragonal Gd 3+ center in...

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Bibliographic Details
Published in:Philosophical magazine (Abingdon, England) England), 2011-11, Vol.91 (31), p.4045-4052
Main Authors: ZHENG, Wen-Chen, YANG, Wei-Qing, LIU, Hong-Gang
Format: Article
Language:English
Subjects:
c-RbZnF
Condensed matter: structure, mechanical and thermal properties
crystal field
Crystalline state (including molecular motions in solids)
defect structure
Defects and impurities in crystals
microstructure
electron paramagnetic resonance
Exact sciences and technology
Physics
Structure of solids and liquids
crystallography
Theories and models of crystal defects
Theory of crystal structure, crystal symmetry
calculations and modeling
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Summary:A diagonalization (of the energy matrix for which the Hamiltonian contains the free ion, crystal-field interaction and Zeeman interaction terms) method was applied to calculate the spin-Hamiltonian parameters (g factors, g // and , and five zero-field splittings, ) for the tetragonal Gd 3+ center in cubic c-RbZnF 3 perovskite. The calculated results are in reasonable agreement with experimental values. From the calculation, the defect model that the tetragonal Gd 3+ center is attributed to Gd 3+ occupying the 12-fold coordinated Rb + site associated with a nearest Rb + vacancy, V Rb , along C 4 axis owing to charge compensation is confirmed and the defect structural data of this Gd 3+ impurity center in c-RbZnF 3 are acquired. The results are discussed.
ISSN:1478-6435
1478-6443
DOI:10.1080/14786435.2011.591293