Abstract
Abstractauthoren The phonon dispersions of the ferro- and paraelectric phase of LiTaO3 are calculated within density-functional perturbation theory. The longitudinal optical phonon modes are theoretically derived and compared with available experimental data. Our results confirm the recent phonon assignment proposed by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies. A comparison with the phonon band structure of the related material LiNbO3 shows minor differences that can be traced to the atomic-mass difference between Ta and Nb. The presence of phonons with imaginary frequencies for the paraelectric phase suggests that it does not correspond to a minimum energy structure, and is compatible with an order-disorder type phase transition.
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