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Lattice dynamics and phase transition in LaBGeO 5
Author(s) -
Smirnov M. B.,
Menschikova A. V.,
KratochvilovaHruba I.,
Zikmund Z.
Publication year - 2004
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.200301990
Subject(s) - raman spectroscopy , lattice (music) , lattice vibration , phase transition , molecular dynamics , crystal structure , spectral line , ab initio , ferroelectricity , chemistry , condensed matter physics , vibration , molecular physics , physics , phonon , computational chemistry , quantum mechanics , crystallography , acoustics , dielectric
Abstract A detailed analysis of the LaBGeO 5 single crystal vibration spectra has been carried out. The lattice vibration calculation based on a short‐range model potential function provides the theoretical background of this study. The model function parameters are taken from ab initio quantum mechanic calculations of molecular clusters containing structural fragments. When applied to the lattice dynamics calculations the model satisfactorily reproduces the spectra of IR‐ and Raman‐active modes. The main goal of this lattice dynamics study was to find the proper atomic rearrangement associated with a ferroelectric phase transition. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)