Correlation between hydrogen bond geometry and phase transition temperature in KDP-type ferroelectrics (CROSBI ID 106095)
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Merunka, Dalibor ; Rakvin, Boris
engleski
Correlation between hydrogen bond geometry and phase transition temperature in KDP-type ferroelectrics
Molecular dynamics simulation of the modified strong dipole-proton coupling model is used to show that ferroelectric phase transition temperature, Tc, in KH2PO4 (KDP) and KD2PO4 (DKDP) linearly depends on hydrogen bond length, RO-O, and separation between peaks in proton (deuteron) thermal distribution in the paraelectric phase, d. Separation between lines for KDP and DKDP is larger in the Tc-RO-O dependence than in the Tc-d dependence indicating equal effect of different RO-O and different proton and deuteron masses on the whole change of Tc between KDP and DKDP and establishing d as a more important determinant of Tc in these crystals.
KDP-type ferroelectrics; Hydrogen bond; Isotope effect; Geometric isotope effect
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