First Principles Calculations of Ionic Vibrational Frequencies in PbMg1/3Nb2/3O3
作者:
S. A. Prosandeev,
E. Cockayne,
B. P. Burton,
期刊:
AIP Conference Proceedings
(AIP Available online 1903)
卷期:
Volume 677,
issue 1
页码: 146-151
ISSN:0094-243X
年代: 1903
DOI:10.1063/1.1609948
出版商: AIP
数据来源: AIP
摘要:
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O3(PMN) were calculated with first‐principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice modes corresponding to these instabilities, equilibrium ionic positions, and simulated infrared (IR) reflectance spectra are reported. © 2003 American Institute of Physics
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