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Correlation between hydrogen bond geometry and phase transition temperature in KDP-type ferroelectrics (CROSBI ID 106095)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Merunka, Dalibor ; Rakvin, Boris Correlation between hydrogen bond geometry and phase transition temperature in KDP-type ferroelectrics // Chemical physics letters, 393 (2004), 4-6; 558-562-x

Podaci o odgovornosti

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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Podaci o izdanju

393 (4-6)

2004.

558-562-x

objavljeno

0009-2614

Povezanost rada

Kemija

Indeksiranost