A Theoretical Study of the EPR Spectra and Local Structures of Cu2+ Center in Cu1-xHxZr2(PO4)3

Electron paramagnetic resonance (EPR) parameters (i.e., g factor and hyperfine structure constant A) of the Cu2+ centers in Cu1-xHxZr2(PO4)3 were simulated theoretically using high-order perturbation formulas for Cu2+ in rhombically elongated octahedra. The Cu-O bond-lengths of the[CuO6]10- cluster in the Cu1-xHxZr2(PO4)3 crystal were found to be R|| ≈ 0.241 nm and R⊥ ≈ 0.215 nm. The plane bond angle was τ ≈ 80.1°. Because of reduced symmetry, the ground state wave function exhibited admixtures between 2A1g(θ) and 2A1g(ε) with a mixing coefficient α≈0.995. The calculated EPR parameters showed good agreement with the experimental data.

Abstract licence: CC BY-NC

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