Research output: Contribution to journal › Article › peer-review
Lattice dynamics and phase transition in LaBGeO5. / Smirnov, M. B.; Menschikova, A. V.; Kratochvilova-Hruba, I.; Zikmund, Z.
In: Physica Status Solidi (B) Basic Research, Vol. 241, No. 5, 04.2004, p. 1017-1025.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Lattice dynamics and phase transition in LaBGeO5
AU - Smirnov, M. B.
AU - Menschikova, A. V.
AU - Kratochvilova-Hruba, I.
AU - Zikmund, Z.
N1 - Copyright: Copyright 2004 Elsevier B.V., All rights reserved.
PY - 2004/4
Y1 - 2004/4
N2 - A detailed analysis of the LaBGeO3 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.
AB - A detailed analysis of the LaBGeO3 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.
UR - http://www.scopus.com/inward/record.url?scp=4644295076&partnerID=8YFLogxK
U2 - 10.1002/pssb.200301990
DO - 10.1002/pssb.200301990
M3 - Article
AN - SCOPUS:4644295076
VL - 241
SP - 1017
EP - 1025
JO - Physica Status Solidi (B): Basic Research
JF - Physica Status Solidi (B): Basic Research
SN - 0370-1972
IS - 5
ER -
ID: 73028524