--- _id: '13525' abstract: - lang: eng text: 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 for the stoichiometric material yield a dielectric function 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 the inclusion of self-energy effects in the nonlinear optical response leads to a better agreement with experiments. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components, further improving the agreement between experiments and theory. article_number: '195208' article_type: original author: - first_name: Arthur full_name: Riefer, Arthur last_name: Riefer - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. Physical Review B. 2013;87(19). doi:10.1103/PhysRevB.87.195208 apa: Riefer, A., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2013). Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. Physical Review B, 87(19). https://doi.org/10.1103/PhysRevB.87.195208 bibtex: '@article{Riefer_Sanna_Schindlmayr_Schmidt_2013, title={Optical response of stoichiometric and congruent lithium niobate from first-principles calculations}, volume={87}, DOI={10.1103/PhysRevB.87.195208}, number={19195208}, journal={Physical Review B}, publisher={American Physical Society}, author={Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2013} }' chicago: Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” Physical Review B 87, no. 19 (2013). https://doi.org/10.1103/PhysRevB.87.195208. ieee: A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” Physical Review B, vol. 87, no. 19, 2013. mla: Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” Physical Review B, vol. 87, no. 19, 195208, American Physical Society, 2013, doi:10.1103/PhysRevB.87.195208. short: A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013). date_created: 2019-09-30T14:11:18Z date_updated: 2022-01-06T06:51:38Z ddc: - '530' department: - _id: '295' - _id: '296' doi: 10.1103/PhysRevB.87.195208 external_id: isi: - '000319391000002' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2020-08-27T22:06:46Z date_updated: 2020-08-30T14:53:40Z description: © 2013 American Physical Society file_id: '18478' file_name: PhysRevB.87.195208.pdf file_size: 791961 relation: main_file title: Optical response of stoichiometric and congruent lithium niobate from first-principles calculations file_date_updated: 2020-08-30T14:53:40Z has_accepted_license: '1' intvolume: ' 87' isi: '1' issue: '19' language: - iso: eng oa: '1' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: eissn: - 1550-235X issn: - 1098-0121 publication_status: published publisher: American Physical Society quality_controlled: '1' status: public title: Optical response of stoichiometric and congruent lithium niobate from first-principles calculations type: journal_article user_id: '458' volume: 87 year: '2013' ...