{"date_created":"2019-05-29T08:41:18Z","file_date_updated":"2020-08-30T14:46:56Z","abstract":[{"lang":"eng","text":"The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional perturbation theory in order to obtain the complete phonon dispersion of the material. The phonon density of states of the ferroelectric (paraelectric) phase shows two (one) distinct band gaps separating the high-frequency (~800 cm−1) optical branches from the continuum of acoustic and lower optical phonon states. This result leads to specific heat capacites in close agreement with experimental measurements in the range 0–350 K and a Debye temperature of 574 K. The calculated zero-point renormalization of the electronic Kohn–Sham eigenvalues reveals a strong dependence on the phonon wave vectors, especially near Γ. Integrated over all phonon modes, our results indicate a vibrational correction of the electronic band gap of 0.41 eV at 0 K, which is in excellent agreement with the extrapolated temperature-dependent measurements."}],"quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"has_accepted_license":"1","file":[{"file_name":"Friedrich_2015_J._Phys. _Condens._Matter_27_385402.pdf","file_id":"18578","relation":"main_file","title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","access_level":"closed","content_type":"application/pdf","creator":"schindlm","file_size":1793430,"date_updated":"2020-08-30T14:46:56Z","date_created":"2020-08-28T14:24:23Z","description":"© 2015 IOP Publishing Ltd"}],"article_number":"385402","doi":"10.1088/0953-8984/27/38/385402","publication_status":"published","issue":"38","ddc":["530"],"isi":"1","user_id":"458","external_id":{"pmid":["26337951"],"isi":["000362549700004"]},"citation":{"ama":"Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. <i>Journal of Physics: Condensed Matter</i>. 2015;27(38). doi:<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>","mla":"Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>.","bibtex":"@article{Friedrich_Riefer_Sanna_Schmidt_Schindlmayr_2015, title={Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory}, volume={27}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>}, number={38385402}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Friedrich, Michael and Riefer, Arthur and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2015} }","ieee":"M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, 2015.","chicago":"Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” <i>Journal of Physics: Condensed Matter</i> 27, no. 38 (2015). <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">https://doi.org/10.1088/0953-8984/27/38/385402</a>.","short":"M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).","apa":"Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. <i>Journal of Physics: Condensed Matter</i>, <i>27</i>(38). <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">https://doi.org/10.1088/0953-8984/27/38/385402</a>"},"pmid":"1","volume":27,"_id":"10030","title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"publication_identifier":{"issn":["0953-8984"],"eissn":["1361-648X"]},"author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"first_name":"Arthur","last_name":"Riefer","full_name":"Riefer, Arthur"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno","orcid":"0000-0002-4855-071X"}],"publisher":"IOP Publishing","year":"2015","status":"public","intvolume":"        27","type":"journal_article","date_updated":"2022-01-06T06:50:27Z","publication":"Journal of Physics: Condensed Matter","article_type":"original","language":[{"iso":"eng"}]}