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

doi:10.11938/cjmr20192787

Abstract

Abstract: Electron paramagnetic resonance (EPR) parameters (i.e., g factor and hyperfine structure constant A) of the Cu²⁺ centers in Cu_1-xH_xZr₂(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 Cu_1-xH_xZr₂(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 ²A_1g(θ) and ²A_1g(ε) with a mixing coefficient α≈0.995. The calculated EPR parameters showed good agreement with the experimental data.

Key words: Cu_1-xH_xZr₂(PO₄)₃, crystal-field theory, electron paramagnetic resonance (EPR), local structure

CLC Number:

O737
O433

ZHOU Zi-fa, CHEN Fu, ZHANG Hua-ming. A Theoretical Study of the EPR Spectra and Local Structures of Cu²⁺ Center in Cu_1-xH_xZr₂(PO₄)₃[J]. Chinese Journal of Magnetic Resonance, 2020, 37(3): 399-406.

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A Theoretical Study of the EPR Spectra and Local Structures of Cu²⁺ Center in Cu_1-xH_xZr₂(PO₄)₃

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