Towards the Fitting-Free Microscopical Theory of H-Bonded Ferroelectrics

SERGEY DOLIN NS Kurnakov Institute of General and Inorganic Chemistry RAS, Leninskii pr. 31, Moscow, Russia, 119991

ALEXANDER LEVIN NS Kurnakov Institute of General and Inorganic Chemistry RAS, Leninskii pr. 31, Moscow, Russia, 119991

TATIANA MIKHAILOVA NS Kurnakov Institute of General and Inorganic Chemistry RAS, Leninskii pr. 31, Moscow, Russia, 119991

MIKHAIL SOLIN NS Kurnakov Institute of General and Inorganic Chemistry RAS, Leninskii pr. 31, Moscow, Russia, 119991

Abstract

The problem of quantum-chemical evaluation of the pseudospin Hamiltonian parameters is treated for H-bonded materials. The M₃(H/D)(AO₄)₂ family (M = K, Rb; A = S, Se) is considered as an example.

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Acknowledgments

This work is supported by the Russian Foundation for Basic Research (project No 02-03-32160) and Grant of the RAS Chemistry and Material Science Division.

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Towards the Fitting-Free Microscopical Theory of H-Bonded Ferroelectrics

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Towards the Fitting-Free Microscopical Theory of H-Bonded Ferroelectrics

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