First Principles Calculations of Ionic Vibrational Frequencies in PbMg1/3Nb2/3O3
arXiv:cond-mat/0303015 · doi:10.1063/1.1609948
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.
arXiv comment6 pages; Fundamental physics of Ferroelectrics 2003