--- _id: '10023' abstract: - lang: eng text: We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material. article_number: '3981317' article_type: original author: - first_name: Falko full_name: Schmidt, Falko id: '35251' last_name: Schmidt orcid: 0000-0002-5071-5528 - first_name: Marc full_name: Landmann, Marc last_name: Landmann - first_name: Eva full_name: Rauls, Eva last_name: Rauls - first_name: Nicola full_name: Argiolas, Nicola last_name: Argiolas - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X citation: ama: Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering. 2017;2017. doi:10.1155/2017/3981317 apa: Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., & Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. Advances in Materials Science and Engineering, 2017. https://doi.org/10.1155/2017/3981317 bibtex: '@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017, title={Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory}, volume={2017}, DOI={10.1155/2017/3981317}, number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi}, author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }' chicago: Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances in Materials Science and Engineering 2017 (2017). https://doi.org/10.1155/2017/3981317. ieee: F. Schmidt et al., “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” Advances in Materials Science and Engineering, vol. 2017, 2017. mla: Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317. short: F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017). date_created: 2019-05-29T07:48:32Z date_updated: 2022-01-06T06:50:25Z ddc: - '530' department: - _id: '295' - _id: '296' - _id: '230' - _id: '429' doi: 10.1155/2017/3981317 external_id: isi: - '000394873300001' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2020-08-28T09:27:19Z date_updated: 2020-08-30T14:37:31Z description: Creative Commons Attribution 4.0 International Public License (CC BY 4.0) file_id: '18538' file_name: 3981317.pdf file_size: 985948 relation: main_file title: Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory file_date_updated: 2020-08-30T14:37:31Z has_accepted_license: '1' intvolume: ' 2017' isi: '1' language: - iso: eng oa: '1' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '69' name: TRR 142 - Subproject B4 publication: Advances in Materials Science and Engineering publication_identifier: eissn: - 1687-8442 issn: - 1687-8434 publication_status: published publisher: Hindawi quality_controlled: '1' status: public title: Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory type: journal_article user_id: '458' volume: 2017 year: '2017' ...