{"file_date_updated":"2020-08-30T14:41:39Z","date_created":"2019-05-29T07:52:52Z","has_accepted_license":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"quality_controlled":"1","abstract":[{"text":"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.","lang":"eng"}],"doi":"10.1002/pssb.201552576","page":"683-689","file":[{"file_id":"18577","file_name":"pssb.201552576.pdf","content_type":"application/pdf","access_level":"closed","relation":"main_file","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","date_updated":"2020-08-30T14:41:39Z","date_created":"2020-08-28T14:22:11Z","description":"© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","creator":"schindlm","file_size":402594}],"isi":"1","ddc":["530"],"issue":"4","publication_status":"published","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"publication_identifier":{"issn":["0370-1972"],"eissn":["1521-3951"]},"title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","_id":"10025","volume":253,"citation":{"apa":"Friedrich, M., Schindlmayr, A., Schmidt, W. G., &#38; Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>, <i>253</i>(4), 683–689. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>","short":"M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.","chicago":"Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i> 253, no. 4 (2016): 683–89. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>.","ieee":"M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” <i>Physica Status Solidi B</i>, vol. 253, no. 4, pp. 683–689, 2016.","mla":"Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i>, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>.","bibtex":"@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles}, volume={253}, DOI={<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>}, number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich, Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016}, pages={683–689} }","ama":"Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>. 2016;253(4):683-689. doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>"},"external_id":{"isi":["000374142500015"]},"user_id":"458","intvolume":"       253","status":"public","year":"2016","publisher":"Wiley-VCH","author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"orcid":"0000-0002-4855-071X","first_name":"Arno","id":"458","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno"},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"}],"article_type":"original","publication":"Physica Status Solidi B","date_updated":"2022-01-06T06:50:26Z","type":"journal_article","language":[{"iso":"eng"}]}