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First Principles Calculations of Ionic Vibrational Frequencies in PbMg⅓Nb⅔0~3

Published

Author(s)

S A. Prosandeev, Eric J. Cockayne, Benjamin P. Burton

Abstract

Lattice dynamics for several ordered supercells with composition PbMgl/3Nb2/303 (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercelis studied are reduced by lattice instabilities. Laftice modes corresponding to these instabilities, equilibrium ionic positions, and infrared (IR) reflectivity spectra are reported.
Proceedings Title
Fundamental Physics of Ferroelectrics 2003 | | Fundamental Physics of Ferroelectrics 2003 | AIP
Volume
677
Conference Dates
February 2-5, 2003
Conference Title
AIP Conference Proceedings

Keywords

ferroelectrics, infrared reflectivity, lattice dynamics, PMN, relaxor ferroelectrics

Citation

Prosandeev, S. , Cockayne, E. and Burton, B. (2003), First Principles Calculations of Ionic Vibrational Frequencies in PbMg⅓Nb⅔0~3, Fundamental Physics of Ferroelectrics 2003 | | Fundamental Physics of Ferroelectrics 2003 | AIP (Accessed June 21, 2024)

Issues

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Created August 1, 2003, Updated February 19, 2017