--- res: bibo_abstract: - 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.@eng bibo_authorlist: - foaf_Person: foaf_givenName: Michael foaf_name: Friedrich, Michael foaf_surname: Friedrich - foaf_Person: foaf_givenName: Arthur foaf_name: Riefer, Arthur foaf_surname: Riefer - foaf_Person: foaf_givenName: Simone foaf_name: Sanna, Simone foaf_surname: Sanna - foaf_Person: foaf_givenName: Wolf Gero foaf_name: Schmidt, Wolf Gero foaf_surname: Schmidt foaf_workInfoHomepage: http://www.librecat.org/personId=468 orcid: 0000-0002-2717-5076 - foaf_Person: foaf_givenName: Arno foaf_name: Schindlmayr, Arno foaf_surname: Schindlmayr foaf_workInfoHomepage: http://www.librecat.org/personId=458 orcid: 0000-0002-4855-071X bibo_doi: 10.1088/0953-8984/27/38/385402 bibo_issue: '38' bibo_volume: 27 dct_date: 2015^xs_gYear dct_identifier: - UT:000362549700004 dct_isPartOf: - http://id.crossref.org/issn/0953-8984 - http://id.crossref.org/issn/1361-648X dct_language: eng dct_publisher: IOP Publishing@ dct_title: Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory@ fabio_hasPubmedId: '26337951' ...