The Origin of ferroelectricity in H-bonded KDP crystals

S. KOVAL; J. KOHANOFF; R. L. MIGONI

Madrid

Conferencia; X International Meeting on Ferroelectricity - IMF10; 2001

Abstract:Based on an accurate first principles description of the energetics in H-bonded potassium-dihydrogen-phosphate crystals, we conduct a first study of nuclear quantum effects and of the changes brought about by deuteration. Tunneling is allowed only for clusters involving correlated protons and heavy ion displacements, the main effect of deuteration being a depletion of the proton probability density at the O-H-O bridge center, which in turn weakens its proton-mediated covalent bonding. The ensuing lattice expansion couples self-consistently with the proton off-centering, thus explaining both the giant isotope effect and its close connection with geometrical effects.