{"author":[{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero"},{"last_name":"Berth","full_name":"Berth, Gerhard","first_name":"Gerhard","id":"53"},{"full_name":"Widhalm, Alex","last_name":"Widhalm","first_name":"Alex"},{"first_name":"Artur","id":"606","full_name":"Zrenner, Artur","orcid":"0000-0002-5190-0944","last_name":"Zrenner"}],"status":"public","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"}],"abstract":[{"lang":"eng","text":"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."}],"date_created":"2018-09-12T14:32:09Z","date_updated":"2022-01-06T07:01:00Z","conference":{"location":"Aveiro, Portugal","end_date":"2012-07-13","name":"2012 INTERNATIONAL SYMPOSIUM ON APPLICATIONS OF FERROELECTRICS HELD JOINTLY WITH 11TH IEEE ECAPD AND IEEE PFM (ISAF/ECAPD/PFM)","start_date":"2012-07-09"},"type":"conference","title":"Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals","citation":{"short":"S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, A. Widhalm, A. Zrenner, in: Proceedings of ISAF-ECAPD-PFM 2012, 2012.","chicago":"Sanna, Simone, Arthur Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth, Alex Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3 Mixed Crystals.” In <i>Proceedings of ISAF-ECAPD-PFM 2012</i>, 2012.","apa":"Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Widhalm, A., &#38; Zrenner, A. (2012). Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals. In <i>Proceedings of ISAF-ECAPD-PFM 2012</i>. Aveiro, Portugal.","ama":"Sanna S, Riefer A, Neufeld S, et al. Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals. In: <i>Proceedings of ISAF-ECAPD-PFM 2012</i>. ; 2012.","mla":"Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3 Mixed Crystals.” <i>Proceedings of ISAF-ECAPD-PFM 2012</i>, 2012.","ieee":"S. Sanna <i>et al.</i>, “Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals,” in <i>Proceedings of ISAF-ECAPD-PFM 2012</i>, Aveiro, Portugal, 2012.","bibtex":"@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} }"},"_id":"4380","keyword":["Ferroelectrics","Vibrational properties","LiNbO3","LiTaO3","Mixed Crystals"],"year":"2012","user_id":"49428","publication":"Proceedings of ISAF-ECAPD-PFM 2012"}