First Principles Calculations of Ionic Vibrational Frequencies in PbMg1/3Nb2/3O3
S. A. Prosandeev, E. Cockayne, and E. P. Burton
TL;DR
This paper uses first-principles calculations to analyze ionic vibrational frequencies and lattice instabilities in the relaxor ferroelectric PbMg1/3Nb2/3O3, providing insights into its vibrational properties and IR spectra.
Contribution
It presents the first-principles lattice dynamics analysis of ordered supercells of PbMg1/3Nb2/3O3, revealing lattice instabilities and vibrational modes.
Findings
Identification of lattice instabilities in supercells
Calculated IR reflectivity spectra
Characterization of vibrational modes
Abstract
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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