First Principles Calculations of Ionic Vibrational Frequencies in PbMg1/3Nb2/3O3

Details First Principles Calculations of Ionic Vibrational Frequencies in PbMg1/3Nb2/3O3 First Principles Calculations of Ionic Vibrational Frequencies in PbMg1/3Nb2/3O3

2003-03-02

arxiv.org/abs/cond-mat/0303015v1

Physics

Condensed Matter

Materials Science

6 pages; Fundamental physics of Ferroelectrics 2003

Scientific paper

10.1063/1.1609948

Lattice dynamics for several ordered supercells with composition
PbMg1/3Nb2/3O (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 infrared (IR) reflectivity spectra are reported.

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