We report calculations indicating that amorphous RAO(3) oxides, with R and A trivalent cations, have approximately the same static dielectric constant as their perovskite crystal phase. The effect is due to the disorder-activated polar response of nonpolar crystal modes at low frequency, which compensates a moderate but appreciable reduction of the ionic dynamical charges. The dielectric response was studied via density-functional perturbation theory. Amorphous samples were generated by molecular dynamics melt-and-quench simulations.
Conservation of dielectric constant upon amorphization in perovskite oxides
DELUGAS, PIETRO DAVIDE;FIORENTINI, VINCENZO;FILIPPETTI, ALESSIO;
2007-01-01
Abstract
We report calculations indicating that amorphous RAO(3) oxides, with R and A trivalent cations, have approximately the same static dielectric constant as their perovskite crystal phase. The effect is due to the disorder-activated polar response of nonpolar crystal modes at low frequency, which compensates a moderate but appreciable reduction of the ionic dynamical charges. The dielectric response was studied via density-functional perturbation theory. Amorphous samples were generated by molecular dynamics melt-and-quench simulations.
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