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

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.

Keywords:

• H-bonded materials
• quantum-chemical approach
• Ising parameters
• tunneling

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.