--- res: bibo_abstract: - The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe–Salpeter equation yield a dielectric function for the stoichiometric material that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are at least partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that self-energy effects improve the agreement between experiment and theory. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular for the 21 and 31 tensor components, further improving the agreement with measured data.@eng bibo_authorlist: - foaf_Person: foaf_givenName: Arthur foaf_name: Riefer, Arthur foaf_surname: Riefer - foaf_Person: foaf_givenName: Martin foaf_name: Rohrmüller, Martin foaf_surname: Rohrmüller - foaf_Person: foaf_givenName: Marc foaf_name: Landmann, Marc foaf_surname: Landmann - foaf_Person: foaf_givenName: Simone foaf_name: Sanna, Simone foaf_surname: Sanna - foaf_Person: foaf_givenName: Eva foaf_name: Rauls, Eva foaf_surname: Rauls - foaf_Person: foaf_givenName: Nora Jenny foaf_name: Vollmers, Nora Jenny foaf_surname: Vollmers - foaf_Person: foaf_givenName: Rebecca foaf_name: Hölscher, Rebecca foaf_surname: Hölscher - foaf_Person: foaf_givenName: Matthias foaf_name: Witte, Matthias foaf_surname: Witte - foaf_Person: foaf_givenName: Yanlu foaf_name: Li, Yanlu foaf_surname: Li - foaf_Person: foaf_givenName: Uwe foaf_name: Gerstmann, Uwe foaf_surname: Gerstmann foaf_workInfoHomepage: http://www.librecat.org/personId=171 - 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 - 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 bibo_doi: 10.1007/978-3-319-02165-2_8 dct_date: 2013^xs_gYear dct_identifier: - UT:000360004100009 dct_isPartOf: - http://id.crossref.org/issn/978-3-319-02164-5 dct_language: eng dct_publisher: Springer@ dct_title: Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations@ ...