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Theoretical Investigations on the Spin Hamiltonian Parameters and Local Structures for Cu2+ in xNaI-(30-x)Na2O-70B2O3
Guo-Liang Li1,2, Shao-Yi Wu2, Kun Yang1
1College of Physics and Engineering Technology, Minzu Normal University of Xingyi, Xingyi, China.
Abstract:
The spin Hamiltonian parameters (SHPs) (g factors g// and g⊥ and hyperfine structure constants A// and A⊥) and their concentration (x) dependences for Cu2+ in xNaI·(30-x)·Na2O·70B2O3 (5 ≤ x ≤ 25) glasses are theoretically investigated in a consistent way. The [CuO6]10- complexes are subject to the Jahn-Teller effect, leading to the relative elongations of about 7%. The concentration dependences of the SHPs are suitably attributed to the nonmonotonic piecewise relationships of cubic field parameter, covalency factor, relative tetragonal elongation ratio, and core polarization constant with NaI concentration x due to the modifications of local crystal fields and electron cloud distribution around impurity Cu2+. The calculated cubic field splittings E1, g factors, and A// at various concentrations x agree well with the measured results, and the values of corresponding A⊥ are also predicted. The properties of optical and EPR spectra are discussed, and the microscopic mechanisms of the concentration dependences of the related quantities are also analyzed.
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