Distributions of excitation energies of protons in hydrogen-bonded crystalline KH2PO4: Monte Carlo calculations

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Monte Carlo calculations are performed on a model that was proposed in our previous letter to explain a large isotope effect on the transition temperature (T,) from a ferroelectric phase to a paraelectric phase in KH2PO4 (KDP). On the basis of the distribution of the electric dipole moments obtained from these calculations, the distribution of the excitation energies for protons is calculated; it is found that their features are in agreement with the excitation spectra in KDP, observed by inelastic neutron-scattering experiments.