Lattice Dynamics in PMN
S. A. Prosandeev, E. Cockayne, B. P. Burton, S. Kamba, J. Petzelt, Yu., Yuzyuk, R. S. Katiyar, S. B. Vakhrushev
TL;DR
This study uses first-principles calculations to analyze lattice dynamics in ordered PMN supercells, revealing structural instabilities and comparing theoretical spectra with experimental data for disordered PMN.
Contribution
It provides detailed first-principles insights into lattice modes and instabilities in ordered PMN supercells, enhancing understanding of their vibrational properties.
Findings
Identification of structural instabilities in all supercells.
Computed infrared spectra match experimental data.
Lattice modes linked to observed instabilities.
Abstract
Lattice dynamics for five ordered PMN supercells were calculated from first principles by the frozen phonon method. Maximal symmetries of all supercells are reduced by structural instabilities. Lattice modes corresponding to these instabilities, equilibrium ionic positions, and infrared reflectivity spectra were computed for all supercells. Results are compared with our experimental data for a chemically disordered PMN single crystal.
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