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Modified strong dipole-proton coupling model and local properties of EPR probe in KDP-type ferroelectrics

Applied Magnetic Resonance, ISSN: 0937-9347, Vol: 27, Issue: 1-2, Page: 215-224
2004
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Conference Paper Description

The modified strong dipole-proton coupling (MSDPC) model, which predicts several static and dynamic dielectric properties of KDP-type ferroelectrics, is used to investigate the properties of the paramagnetic center SeO introduced in the KHPO (KDP) and KDPO (DKDP) lattice as a local probe in an electron paramagnetic resonance experiment. Paramagnetic center is treated within the MSDPC model as a soft impurity, with an A value of the elastic constant for the dipole c-component induction lower than the A value for the original PO group. For A = 0.45A, the molecular dynamics simulations in the paraelectric phase of KDP and DKDP show the effective local double-well potential of the probe, and the temperature dependence of the calculated correlation time τ for the dipole reorientational jumps over the barrier can be fitted by the Arrhenius law. The obtained Arrhenius parameters for KDP are close to the experimental ones, and the experimentally detected higher activation energy in DKDP is reproduced. Also, the high-temperature line broadening and the temperature dependence of the Se hyperfine coupling observed in experiment are discussed within the MSDPC model.

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