Lattice dynamics study of the ferroelectric glycinium hydrogenphosphite (GPI) crystal

摘要

Lattice dynamics simulation of NH3CH2COOHH2PO3 crystal is performed in paraelectric P2(1)/a and ferroelectric P2(1) 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 O-2 and H-2 atoms in O2-H2O2 hydrogen bonds presumably play an essential role in the mechanism of the phase transition.