Quantum chemistry of hydrogen-bonded materials. Ferroelectrics and antiferroelectrics

Abstract

Some aspects of application of quantum chemical approaches and methods in the microscopic theory of hydrogen-bonded ferroelectrics and antiferroelectrics, as well as their deuterated analogs, were reviewed in the context of original works of the authors. Calculations of the spontaneous polarization of KH2PO4 (KDP) and charge transfer “channels” in transition of KDP and other H-bonded crystals from paraphase to an ordered phase were discussed, as well as the factors responsible for difference in the ferroactive behavior between KDP and NH4H2PO4 (ADP). In terms of the dynamic Ising model and in the mean field approximation, the potentialities of quantum chemical approaches were analyzed as applied to examination and prediction of the results of order-disorder structural phase transitions in M3H(AO4)2 family materials, 5X derivatives of 9-hydroxyphenalenone, and crystalline chromous acid α-HCrO2 in relation to deuteration of the H-bonds in these crystals.