Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals

S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, A. Widhalm, A. Zrenner, in: Proceedings of ISAF-ECAPD-PFM 2012, 2012.

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Abstract
The structural and vibrational properties of lithium niobate (LN) – lithium tantalate (LT) mixed crystals (LNT, LiNb1-xTaxO3) are investigated over the whole composition range by first-principles simulations. The crystal volume grows roughly linearly from LT to LN, whereby the lattice parameters a and c show minor deviations from the Vegard behavior between the end compounds, LiNbO3 and LiTaO3. Our calculations in the framework of the density functional theory show the TO1, TO2 and TO4-modes to become harder with increasing Nb concentration. TO3 becomes softer with increasing Nb content, instead. The frequency shifts of the zone center A1-TO phonon modes for crystals with different compositions are found to be as large as 30 cm-1. Raman spectroscopy, which is sensitive to the A1 modes, can be therefore employed to determine the crystal composition.
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Proceedings Title
Proceedings of ISAF-ECAPD-PFM 2012
Conference
2012 INTERNATIONAL SYMPOSIUM ON APPLICATIONS OF FERROELECTRICS HELD JOINTLY WITH 11TH IEEE ECAPD AND IEEE PFM (ISAF/ECAPD/PFM)
Conference Location
Aveiro, Portugal
Conference Date
2012-07-09 – 2012-07-13
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Sanna S, Riefer A, Neufeld S, et al. Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals. In: Proceedings of ISAF-ECAPD-PFM 2012. ; 2012.
Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Widhalm, A., & Zrenner, A. (2012). Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals. In Proceedings of ISAF-ECAPD-PFM 2012. Aveiro, Portugal.
@inproceedings{Sanna_Riefer_Neufeld_Schmidt_Berth_Widhalm_Zrenner_2012, title={Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals}, booktitle={Proceedings of ISAF-ECAPD-PFM 2012}, author={Sanna, Simone and Riefer, Arthur and Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Widhalm, Alex and Zrenner, Artur}, year={2012} }
Sanna, Simone, Arthur Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth, Alex Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3 Mixed Crystals.” In Proceedings of ISAF-ECAPD-PFM 2012, 2012.
S. Sanna et al., “Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals,” in Proceedings of ISAF-ECAPD-PFM 2012, Aveiro, Portugal, 2012.
Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3 Mixed Crystals.” Proceedings of ISAF-ECAPD-PFM 2012, 2012.

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