INVESTIGATIONS ON THE LOCAL STRUCTURE AND SPIN HAMILTONIAN PARAMETERS FOR THE ORTHORHOMBIC Cu2+ CENTER IN Ca(OD)2
H.M. Zhang, S.Y. Wu, Z.H. Zhang, P. Xu
Department of Applied Physics, University of Electronic Science and Technology of China
huamingzhang66@gmail.com
Keywords: electron paramagnetic resonance, crystal- and ligand-field theory, Cu2+, Ca(OD)2
Pages: 262-267
Abstract
The local structure and the spin Hamiltonian parameters (the g factors gi (i = x, y, z) and the hyperfine structure constants Ai) for Cu2+-doped Ca(OD)2 are theoretically investigated from the perturbation formulas of these parameters for a 3d9 ion in an orthorhombically elongated octahedron. From the studies, the planar Cu2+-OD− bonds are found to experience the relative variation ΔR (≈0.014 Å) along the X and Y axes, while those parallel to the Z axis may undergo the relative elongation ΔZ (≈0.25 Å) due to the Jahn-Teller effect. The theoretical spin Hamiltonian parameters based on the above local lattice distortions agree well with the experimental data. As compared with the previous treatments, the improvements of the theoretical spin Hamiltonian parameters are achieved in this work by adopting the uniform calculation formulas and the tetragonal field parameters based on the superposition model.
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