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• W2259502414 endingPage "689" @default.
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• W2259502414 abstract "Abstractauthoren The phonon dispersions of the ferro- and paraelectric phase of LiTaO 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 LiNbO 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." @default.
• W2259502414 created "2016-06-24" @default.
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• W2259502414 date "2015-12-03" @default.
• W2259502414 modified "2023-10-02" @default.
• W2259502414 title "LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles" @default.
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• W2259502414 doi "https://doi.org/10.1002/pssb.201552576" @default.
• W2259502414 hasPublicationYear "2015" @default.
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