Lattice dynamics and phase diagrams for hydrogen bonded systems |
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Authors: | M Maćkowiak |
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Institution: | Institute of Molecular Physics, Polish Academy of Sciences , Smoluchowskiego 17, 60–179, Poznań, Poland |
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Abstract: | Abstract A variational correlated ground state wave-function theory is applied to investigate the high-pressure deformation of hydrogen-bond potential described by a double Morse potential functions. The evolution of the hydrogen bond potential with increasing pressure and the effects of deuterium isotope substitution on the quantum-fluctuation-driven phenomena are discussed. The theory was employed for predicting and interpreting the pressure dependence of the phase transition temperatue for KDP-like ferroelectrics and NQR-frequency coefficients for several deuterated and undeuterated crystals. |
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Keywords: | Hydrogen bond high pressure phase diagram tunneling |
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