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Theoretical explanation of EPR parameters for Cu 2+ ion in TiO 2 crystal
Author(s) -
Dong H. N.,
Wu S. Y.,
Li P.
Publication year - 2004
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200402033
Subject(s) - electron paramagnetic resonance , hyperfine structure , ion , rutile , anisotropy , crystal (programming language) , superposition principle , hamiltonian (control theory) , chemistry , crystal field theory , crystallography , atomic physics , materials science , physics , nuclear magnetic resonance , quantum mechanics , mathematics , mathematical optimization , organic chemistry , computer science , programming language
The EPR parameters anisotropic g ‐factors g x , g y and g z for Cu 2+ ion and hyperfine structure constants A x , A y and A z for 63 Cu 2+ and 65 Cu 2+ isotopes in rutile (TiO 2 ) crystal are calculated by the method of diagonalizing the full Hamiltonian matrix. The crystal‐field parameters contact with the crystal structure by the aid of the superposition model. The calculated results are in reasonable agreement with the observed values. The results are discussed. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)