[{"date_updated":"2023-10-09T08:22:10Z","author":[{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"full_name":"Riefer, A.","last_name":"Riefer","first_name":"A."},{"last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261","first_name":"Sergej"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"last_name":"Berth","id":"53","full_name":"Berth, Gerhard","first_name":"Gerhard"},{"full_name":"Rüsing, Michael","id":"22501","last_name":"Rüsing","orcid":"0000-0003-4682-4577","first_name":"Michael"},{"first_name":"A.","last_name":"Widhalm","full_name":"Widhalm, A."},{"id":"606","full_name":"Zrenner, Artur","orcid":"0000-0002-5190-0944","last_name":"Zrenner","first_name":"Artur"}],"date_created":"2019-09-30T13:50:40Z","volume":447,"title":"Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals","doi":"10.1080/00150193.2013.821893","publication_status":"published","publication_identifier":{"issn":["0015-0193","1563-5112"]},"issue":"1","year":"2013","citation":{"ama":"Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. <i>Ferroelectrics</i>. 2013;447(1):63-68. doi:<a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>","ieee":"S. Sanna <i>et al.</i>, “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,” <i>Ferroelectrics</i>, vol. 447, no. 1, pp. 63–68, 2013, doi: <a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>.","chicago":"Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth, Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” <i>Ferroelectrics</i> 447, no. 1 (2013): 63–68. <a href=\"https://doi.org/10.1080/00150193.2013.821893\">https://doi.org/10.1080/00150193.2013.821893</a>.","apa":"Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M., Widhalm, A., &#38; Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. <i>Ferroelectrics</i>, <i>447</i>(1), 63–68. <a href=\"https://doi.org/10.1080/00150193.2013.821893\">https://doi.org/10.1080/00150193.2013.821893</a>","mla":"Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” <i>Ferroelectrics</i>, vol. 447, no. 1, 2013, pp. 63–68, doi:<a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>.","bibtex":"@article{Sanna_Riefer_Neufeld_Schmidt_Berth_Rüsing_Widhalm_Zrenner_2013, title={Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals}, volume={447}, DOI={<a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>}, number={1}, journal={Ferroelectrics}, author={Sanna, Simone and Riefer, A. and Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael and Widhalm, A. and Zrenner, Artur}, year={2013}, pages={63–68} }","short":"S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm, A. Zrenner, Ferroelectrics 447 (2013) 63–68."},"page":"63-68","intvolume":"       447","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13520","user_id":"14931","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"keyword":["Ferroelectrics","vibrational properties","LiNbO3","LiTaO3","mixed crystals"],"language":[{"iso":"eng"}],"type":"journal_article","publication":"Ferroelectrics","abstract":[{"lang":"eng","text":"Atomistic simulations in the framework of the density functional theory have been used to model morphologic and vibrational properties of lithium niobate–lithium tantalate mixed crystals as a function of the [Nb]/[Ta] ratio. Structural parameters such as the crystal volume and the lattice parameters a and c vary roughly linearly from LiTaO3 to LiNbO3, showing only minor deviations from the Vegard behavior. Our ab initio calculations demonstrate that the TO1, TO2 and TO4 vibrational modes become harder with increasing Nb concentration. TO3 becomes softer with increasing Nb content, instead. Furthermore, the investigated zone center A1 -TO phonon modes are characterized by a pronounced stoichiometry dependence. Frequency shifts as large as 30 cm−1 are expected as the [Nb]/[Ta] ratio grows from 0 to 1. Therefore, spectroscopic techniques sensitive to the A1 modes (such as Raman spectroscopy), can be employed for a direct and non-destructive determination of the crystal composition."}],"status":"public"},{"title":"Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals","conference":{"location":"Aveiro, Portugal","end_date":"2012-07-13","start_date":"2012-07-09","name":"2012 INTERNATIONAL SYMPOSIUM ON APPLICATIONS OF FERROELECTRICS HELD JOINTLY WITH 11TH IEEE ECAPD AND IEEE PFM (ISAF/ECAPD/PFM)"},"date_updated":"2022-01-06T07:01:00Z","date_created":"2018-09-12T14:32:09Z","author":[{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"last_name":"Riefer","full_name":"Riefer, Arthur","first_name":"Arthur"},{"last_name":"Neufeld","full_name":"Neufeld, Sergej","first_name":"Sergej"},{"first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"last_name":"Berth","full_name":"Berth, Gerhard","id":"53","first_name":"Gerhard"},{"first_name":"Alex","full_name":"Widhalm, Alex","last_name":"Widhalm"},{"first_name":"Artur","full_name":"Zrenner, Artur","id":"606","last_name":"Zrenner","orcid":"0000-0002-5190-0944"}],"year":"2012","citation":{"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.","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} }","short":"S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, A. Widhalm, A. Zrenner, in: Proceedings of ISAF-ECAPD-PFM 2012, 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.","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.","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."},"keyword":["Ferroelectrics","Vibrational properties","LiNbO3","LiTaO3","Mixed Crystals"],"_id":"4380","user_id":"49428","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"}],"abstract":[{"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.","lang":"eng"}],"status":"public","type":"conference","publication":"Proceedings of ISAF-ECAPD-PFM 2012"}]