Molecular mechanisms of proton ordering and formation of ferroelectric properties in systems with 3D, 2D, and 0D hydrogen bond networks

摘要

Molecular mechanisms of proton-proton coupling are treated from the viewpoint of applications to the microscopic theory of H-bonded ferro- and antiferroelectrics. The different mechanism contributions to the coupling parameters of the Ising model are estimated for the KH{sub}2PO{sub}4 family, squaric acid H{sub}2C{sub}4O{sub}4 and K{sub}3H(SO{sub}4){sub}(2-) like materials. The dependence between the electrostatic-type mechanism of proton-proton coupling and the possibility of suppression of the structural phase transition related to proton ordering is examined and discussed.