Abstract
AbstractOn basis of the nonempirical methods (SCF, B3LYP, MP2‐MP4) and several cluster models, the ferroelectric KH2PO4 (KDP) and its deuteroanalogue are studied. The tunneling integrals Ω and the parameters of the effective coupling of protons/deuterons U,V (the Ising parameters) are calculated for these materials with the 3d network of H/D‐bonds. Using the obtained U,V and Ω values in the frames of molecular field approximation, it is found that the structural phase (ferroelectric) transition occurs for both crystals within the lowering of temperature. Such low‐temperature behavior differs the 3d KDP‐family materials from 0d systems, where the low‐temperature phase transition takes place only upon deuteration. It is demonstrated that this difference is associated with an abrupt Ising parameters growth for KDP if compared with the nondeuterated 0d materials. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
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