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Lattice dynamics study of the ferroelectric glycinium hydrogenphosphite (GPI) crystal
Author(s) -
Shchur Yaroslav,
Kityk Andriy V.
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201451382
Subject(s) - brillouin zone , phonon , ferroelectricity , condensed matter physics , dielectric , phase transition , lattice (music) , materials science , crystal (programming language) , crystal structure , molecular dynamics , crystallography , chemistry , physics , computational chemistry , optoelectronics , programming language , acoustics , computer science
Lattice dynamics simulation of NH 3 CH 2 COOH · H 2 PO 3 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 O 2 – H 2 ⋯ O 2 hydrogen bonds presumably play an essential role in the mechanism of the phase transition.