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Study on the local structure and the spin‐Hamiltonian parameters for Cu 3+ ions in Al 2 O 3 crystal
Author(s) -
Wei Qun,
Yang ZiYuan,
Xu QiMing
Publication year - 2007
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.200642502
Subject(s) - hamiltonian (control theory) , singlet state , ion , crystal (programming language) , crystal structure , chemistry , spin (aerodynamics) , crystallography , doping , physics , condensed matter physics , atomic physics , quantum mechanics , mathematics , thermodynamics , excited state , computer science , mathematical optimization , programming language
The relations between the spin‐Hamiltonian (SH) parameters and crystal structure of Al 2 O 3 :Cu 3+ crystal have been established using the SH theory. On the basis of this, the SH parameters of Al 2 O 3 :Cu 3+ crystal have been calculated, and the problem of too many adjustable parameters in previous work has been solved. The calculated results are in good agreement with experiment data. This shows that the model we adopted is reasonable. The results show that, when a Cu 3+ ion is doped into Al 2 O 3 crystal, it does not occupy Al 3+ site accurately, but moves 0.0214 nm along the C 3 ‐axis. The contributions to SH parameters from spin triplet and spin singlet are also discussed. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)