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Abstract
AbstractLattice dynamics simulation of NH3CH2COOHH2PO3 crystal is performed in paraelectric P21/a and ferroelectric P21 phases within the semi‐empirical model. The detailed assignment of phonon modes is done in Brillouin zone centre. Density of phonon states and partial density of states of all constituent atoms are calculated in both structural phases. The O2 and H2 atoms in – hydrogen bonds presumably play an essential role in the mechanism of the phase transition.
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