Abstract
We investigate the microscopic structure of hydrogen double-well potentials in a hydrogen-bonded ferroelectric system exposed to radioactive particles of hydrogen-ion beams. The hydrogen-bonded system is ubiquitous, forming the base of organic-inorganic materials and the double-helix structure of DNA inside biological materials. In order to determine the difference of microscopic environments, an atomic-scale level analysis of solid-state 1H high-resolution nuclear magnetic resonance (NMR) spectra was performed. The hydrogen environments of inorganic systems represent the Morse potentials and wave function of the eigen state and eigen-state energy derived from the Schrödinger equation. The wave functions for the real space of the localized hydrogen derived from the approximated solutions in view of the atomic scale by using quantum mechanics are manifested by a difference in the charge-density distribution.
Highlights
There is another theory that the origin of ferroelectricity in oxides is driven by the crucial interplay of ionic and electronic interactions[7]
The ferroelectric phase-transition mechanism involves a displacive component with electronic instabilities to detect a marked change in the 31P isotropic chemical shift around the transition temperature Tc24
We explored the eigen function for the eigen state and the eigen energy in the localized structure of KH2PO4 and the Morse potential of hydrogen atoms around heavy ions, which were calculated by the SchrÖdinger equations obtained from 1H high-resolution nuclear magnetic resonance (NMR) data
Summary
There is another theory that the origin of ferroelectricity in oxides is driven by the crucial interplay of ionic and electronic interactions[7]. From previous measured data[25], the 1H isotropic chemical shift data were utilized and analyzed to investigate the electronic structure in view of the experimental technique to distinguish a subtle microscopic change in a hydrogen-bonded system.
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