材料期刊网

The optical absorption spectra and electronic spin resonance parameters (ESR g factors g(parallel to), g(perpendicular to) and hyperfine structure constants A(parallel to), A(perpendicular to)) for Cu2+ in shattuckite crystal are calculated from the two spin-orbital coupling parameters model, high-order perturbation formulas and complete diagonalization (of energy matrix) method (CDM) of 3d(9) ion in tetragonal symmetry. The calculated results are in good agreement with the observed values. Since the ESR parameters are sensitive to the local structure of a paramagnetic impurity center, the defect structure of Cu2+ center in shattuckite crystal is estimated. The results are discussed. (C) 2012 Elsevier B.V. All rights reserved.