Naslov
Correlation between hydrogen bond geometry and phase transition temperature in KDP-type ferroelectrics

Autori
Merunka, Dalibor ; Rakvin, Boris

Izvornik
Chemical physics letters (0009-2614) 393 (2004), 4-6; 558-562

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
KDP-type ferroelectrics; Hydrogen bond; Isotope effect; Geometric isotope effect

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA