--- _id: '7481' abstract: - lang: eng text: The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the G0W0 (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn–VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe–Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO. article_number: '215702' article_type: original author: - first_name: Arthur full_name: Riefer, Arthur last_name: Riefer - first_name: Nils full_name: Weber, Nils last_name: Weber - first_name: Johannes full_name: Mund, Johannes last_name: Mund - first_name: Dmitri R. full_name: Yakovlev, Dmitri R. last_name: Yakovlev - first_name: Manfred full_name: Bayer, Manfred last_name: Bayer - first_name: Arno full_name: Schindlmayr, Arno id: '458' last_name: Schindlmayr orcid: 0000-0002-4855-071X - first_name: Cedrik full_name: Meier, Cedrik id: '20798' last_name: Meier orcid: https://orcid.org/0000-0002-3787-3572 - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: 'Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra from many-body calculations. Journal of Physics: Condensed Matter. 2017;29(21). doi:10.1088/1361-648x/aa6b2a' apa: 'Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr, A., … Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical spectra from many-body calculations. Journal of Physics: Condensed Matter, 29(21). https://doi.org/10.1088/1361-648x/aa6b2a' bibtex: '@article{Riefer_Weber_Mund_Yakovlev_Bayer_Schindlmayr_Meier_Schmidt_2017, title={Zn–VI quasiparticle gaps and optical spectra from many-body calculations}, volume={29}, DOI={10.1088/1361-648x/aa6b2a}, number={21215702}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Riefer, Arthur and Weber, Nils and Mund, Johannes and Yakovlev, Dmitri R. and Bayer, Manfred and Schindlmayr, Arno and Meier, Cedrik and Schmidt, Wolf Gero}, year={2017} }' chicago: 'Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics: Condensed Matter 29, no. 21 (2017). https://doi.org/10.1088/1361-648x/aa6b2a.' ieee: 'A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” Journal of Physics: Condensed Matter, vol. 29, no. 21, 2017.' mla: 'Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics: Condensed Matter, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:10.1088/1361-648x/aa6b2a.' short: 'A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).' date_created: 2019-02-04T13:46:58Z date_updated: 2022-01-06T07:03:39Z ddc: - '530' department: - _id: '287' - _id: '295' - _id: '296' - _id: '230' - _id: '429' doi: 10.1088/1361-648x/aa6b2a external_id: isi: - '000400093100001' pmid: - '28374685' file: - access_level: closed content_type: application/pdf creator: schindlm date_created: 2020-08-28T14:01:15Z date_updated: 2020-08-30T14:34:08Z description: © 2017 IOP Publishing Ltd file_id: '18574' file_name: Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf file_size: 2551657 relation: main_file title: Zn–VI quasiparticle gaps and optical spectra from many-body calculations file_date_updated: 2020-08-30T14:34:08Z has_accepted_license: '1' intvolume: ' 29' isi: '1' issue: '21' language: - iso: eng pmid: '1' project: - _id: '53' name: TRR 142 - _id: '55' name: TRR 142 - Project Area B - _id: '66' name: TRR 142 - Subproject B1 - _id: '69' name: TRR 142 - Subproject B4 - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 'Journal of Physics: Condensed Matter' publication_identifier: eissn: - 1361-648X issn: - 0953-8984 publication_status: published publisher: IOP Publishing quality_controlled: '1' status: public title: Zn–VI quasiparticle gaps and optical spectra from many-body calculations type: journal_article user_id: '458' volume: 29 year: '2017' ... --- _id: '13412' author: - first_name: Dagny D. full_name: Konieczna, Dagny D. last_name: Konieczna - first_name: Harry full_name: Biller, Harry last_name: Biller - first_name: Matthias full_name: Witte, Matthias last_name: Witte - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: René full_name: Wilhelm, René last_name: Wilhelm citation: ama: Konieczna DD, Biller H, Witte M, Schmidt WG, Neuba A, Wilhelm R. New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron. 2017:142-149. doi:10.1016/j.tet.2017.11.053 apa: Konieczna, D. D., Biller, H., Witte, M., Schmidt, W. G., Neuba, A., & Wilhelm, R. (2017). New pyridinium based ionic dyes for the hydrogen evolution reaction. Tetrahedron, 142–149. https://doi.org/10.1016/j.tet.2017.11.053 bibtex: '@article{Konieczna_Biller_Witte_Schmidt_Neuba_Wilhelm_2017, title={New pyridinium based ionic dyes for the hydrogen evolution reaction}, DOI={10.1016/j.tet.2017.11.053}, journal={Tetrahedron}, author={Konieczna, Dagny D. and Biller, Harry and Witte, Matthias and Schmidt, Wolf Gero and Neuba, Adam and Wilhelm, René}, year={2017}, pages={142–149} }' chicago: Konieczna, Dagny D., Harry Biller, Matthias Witte, Wolf Gero Schmidt, Adam Neuba, and René Wilhelm. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, 142–49. https://doi.org/10.1016/j.tet.2017.11.053. ieee: D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” Tetrahedron, pp. 142–149, 2017. mla: Konieczna, Dagny D., et al. “New Pyridinium Based Ionic Dyes for the Hydrogen Evolution Reaction.” Tetrahedron, 2017, pp. 142–49, doi:10.1016/j.tet.2017.11.053. short: D.D. Konieczna, H. Biller, M. Witte, W.G. Schmidt, A. Neuba, R. Wilhelm, Tetrahedron (2017) 142–149. date_created: 2019-09-20T11:33:20Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '2' - _id: '312' doi: 10.1016/j.tet.2017.11.053 language: - iso: eng page: 142-149 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Tetrahedron publication_identifier: issn: - 0040-4020 publication_status: published status: public title: New pyridinium based ionic dyes for the hydrogen evolution reaction type: journal_article user_id: '16199' year: '2017' ... --- _id: '13414' author: - first_name: A. full_name: Riefer, A. last_name: Riefer - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Riefer A, Schmidt WG. Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B. 2017;96(23). doi:10.1103/physrevb.96.235206 apa: Riefer, A., & Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides. Physical Review B, 96(23). https://doi.org/10.1103/physrevb.96.235206 bibtex: '@article{Riefer_Schmidt_2017, title={Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides}, volume={96}, DOI={10.1103/physrevb.96.235206}, number={23}, journal={Physical Review B}, author={Riefer, A. and Schmidt, Wolf Gero}, year={2017} }' chicago: Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B 96, no. 23 (2017). https://doi.org/10.1103/physrevb.96.235206. ieee: A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides,” Physical Review B, vol. 96, no. 23, 2017. mla: Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B, vol. 96, no. 23, 2017, doi:10.1103/physrevb.96.235206. short: A. Riefer, W.G. Schmidt, Physical Review B 96 (2017). date_created: 2019-09-20T11:42:24Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1103/physrevb.96.235206 funded_apc: '1' intvolume: ' 96' issue: '23' language: - iso: eng 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: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides type: journal_article user_id: '16199' volume: 96 year: '2017' ... --- _id: '13415' author: - first_name: Christian full_name: Braun, Christian id: '28675' last_name: Braun orcid: 0000-0002-3224-2683 - first_name: Conor full_name: Hogan, Conor last_name: Hogan - first_name: Sandhya full_name: Chandola, Sandhya last_name: Chandola - first_name: Norbert full_name: Esser, Norbert last_name: Esser - 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 citation: ama: 'Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials. 2017;1(5). doi:10.1103/physrevmaterials.1.055002' apa: 'Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., & Schmidt, W. G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order. Physical Review Materials, 1(5). https://doi.org/10.1103/physrevmaterials.1.055002' bibtex: '@article{Braun_Hogan_Chandola_Esser_Sanna_Schmidt_2017, title={Si(775)-Au atomic chains: Geometry, optical properties, and spin order}, volume={1}, DOI={10.1103/physrevmaterials.1.055002}, number={5}, journal={Physical Review Materials}, author={Braun, Christian and Hogan, Conor and Chandola, Sandhya and Esser, Norbert and Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }' chicago: 'Braun, Christian, Conor Hogan, Sandhya Chandola, Norbert Esser, Simone Sanna, and Wolf Gero Schmidt. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/physrevmaterials.1.055002.' ieee: 'C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au atomic chains: Geometry, optical properties, and spin order,” Physical Review Materials, vol. 1, no. 5, 2017.' mla: 'Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” Physical Review Materials, vol. 1, no. 5, 2017, doi:10.1103/physrevmaterials.1.055002.' short: C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017). date_created: 2019-09-20T11:48:15Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1103/physrevmaterials.1.055002 funded_apc: '1' intvolume: ' 1' issue: '5' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published status: public title: 'Si(775)-Au atomic chains: Geometry, optical properties, and spin order' type: journal_article user_id: '16199' volume: 1 year: '2017' ... --- _id: '13416' abstract: - lang: eng text: 'The optical properties of congruent lithium niobate are analyzed from first principles. The dielectric function of the material is calculated within time-dependent density-functional theory. The effects of isolated intrinsic defects and defect pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed as a bound polaron and bipolaron, respectively, are discussed in detail. In addition, we present further possible realizations of polaronic and bipolaronic systems. The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F. Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced within these models. Among the investigated defects, we find that the presence of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the experimentally observed broad absorption band at 2.5 eV. Our results provide a microscopic model for the observed optical spectra and suggest that, besides NbLi antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent lithium-niobate samples.' article_number: '054406' article_type: original author: - first_name: Michael full_name: Friedrich, Michael last_name: Friedrich - 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 - first_name: Simone full_name: Sanna, Simone last_name: Sanna citation: ama: Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(5). doi:10.1103/PhysRevMaterials.1.054406 apa: Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(5). https://doi.org/10.1103/PhysRevMaterials.1.054406 bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={10.1103/PhysRevMaterials.1.054406}, number={5054406}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }' chicago: Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/PhysRevMaterials.1.054406. ieee: M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 5, 2017. mla: Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.054406. short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017). date_created: 2019-09-20T11:54:25Z date_updated: 2022-01-06T06:51:35Z ddc: - '530' department: - _id: '296' - _id: '295' - _id: '230' - _id: '429' doi: 10.1103/PhysRevMaterials.1.054406 external_id: isi: - '000416586100003' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2020-08-27T19:43:49Z date_updated: 2020-08-30T14:38:50Z description: © 2017 American Physical Society file_id: '18468' file_name: PhysRevMaterials.1.054406.pdf file_size: 1417182 relation: main_file title: Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory file_date_updated: 2020-08-30T14:38:50Z has_accepted_license: '1' intvolume: ' 1' isi: '1' issue: '5' 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: '68' name: TRR 142 - Subproject B3 - _id: '69' name: TRR 142 - Subproject B4 publication: Physical Review Materials publication_identifier: eissn: - 2475-9953 publication_status: published publisher: American Physical Society quality_controlled: '1' status: public title: Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory type: journal_article user_id: '458' volume: 1 year: '2017' ... --- _id: '13417' author: - first_name: Andreas full_name: Lücke, Andreas last_name: Lücke - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878 apa: Lücke, A., Gerstmann, U., Kühne, T. D., & Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282. https://doi.org/10.1002/jcc.24878 bibtex: '@article{Lücke_Gerstmann_Kühne_Schmidt_2017, title={Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition}, DOI={10.1002/jcc.24878}, journal={Journal of Computational Chemistry}, author={Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf Gero}, year={2017}, pages={2276–2282} }' chicago: Lücke, Andreas, Uwe Gerstmann, Thomas D. Kühne, and Wolf Gero Schmidt. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, 2276–82. https://doi.org/10.1002/jcc.24878. ieee: A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017. mla: Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.” Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878. short: A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282. date_created: 2019-09-20T11:56:58Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '2' - _id: '304' doi: 10.1002/jcc.24878 funded_apc: '1' language: - iso: eng page: 2276-2282 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 publication_status: published status: public title: Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition type: journal_article user_id: '16199' year: '2017' ... --- _id: '13418' article_number: '413001' author: - 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 citation: ama: 'Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. 2017. doi:10.1088/1361-648x/aa818d' apa: 'Sanna, S., & Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. https://doi.org/10.1088/1361-648x/aa818d' bibtex: '@article{Sanna_Schmidt_2017, title={LiNbO3 surfaces from a microscopic perspective}, DOI={10.1088/1361-648x/aa818d}, number={413001}, journal={Journal of Physics: Condensed Matter}, author={Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }' chicago: 'Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 2017. https://doi.org/10.1088/1361-648x/aa818d.' ieee: 'S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, 2017.' mla: 'Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 413001, 2017, doi:10.1088/1361-648x/aa818d.' short: 'S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).' date_created: 2019-09-20T11:59:09Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1088/1361-648x/aa818d funded_apc: '1' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published status: public title: LiNbO3 surfaces from a microscopic perspective type: journal_article user_id: '16199' year: '2017' ... --- _id: '13419' author: - first_name: T. full_name: Frigge, T. last_name: Frigge - first_name: B. full_name: Hafke, B. last_name: Hafke - first_name: T. full_name: Witte, T. last_name: Witte - first_name: B. full_name: Krenzer, B. last_name: Krenzer - first_name: C. full_name: Streubühr, C. last_name: Streubühr - first_name: A. full_name: Samad Syed, A. last_name: Samad Syed - first_name: V. full_name: Mikšić Trontl, V. last_name: Mikšić Trontl - first_name: I. full_name: Avigo, I. last_name: Avigo - first_name: P. full_name: Zhou, P. last_name: Zhou - first_name: M. full_name: Ligges, M. last_name: Ligges - first_name: D. full_name: von der Linde, D. last_name: von der Linde - first_name: U. full_name: Bovensiepen, U. last_name: Bovensiepen - first_name: M. full_name: Horn-von Hoegen, M. last_name: Horn-von Hoegen - first_name: S. full_name: Wippermann, S. last_name: Wippermann - first_name: A. full_name: Lücke, A. last_name: Lücke - first_name: S. full_name: Sanna, S. last_name: Sanna - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature. 2017;544:207-211. doi:10.1038/nature21432 apa: Frigge, T., Hafke, B., Witte, T., Krenzer, B., Streubühr, C., Samad Syed, A., … Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. Nature, 544, 207–211. https://doi.org/10.1038/nature21432 bibtex: '@article{Frigge_Hafke_Witte_Krenzer_Streubühr_Samad Syed_Mikšić Trontl_Avigo_Zhou_Ligges_et al._2017, title={Optically excited structural transition in atomic wires on surfaces at the quantum limit}, volume={544}, DOI={10.1038/nature21432}, journal={Nature}, author={Frigge, T. and Hafke, B. and Witte, T. and Krenzer, B. and Streubühr, C. and Samad Syed, A. and Mikšić Trontl, V. and Avigo, I. and Zhou, P. and Ligges, M. and et al.}, year={2017}, pages={207–211} }' chicago: 'Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature 544 (2017): 207–11. https://doi.org/10.1038/nature21432.' ieee: T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017. mla: Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” Nature, vol. 544, 2017, pp. 207–11, doi:10.1038/nature21432. short: T. Frigge, B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, I. Avigo, P. Zhou, M. Ligges, D. von der Linde, U. Bovensiepen, M. Horn-von Hoegen, S. Wippermann, A. Lücke, S. Sanna, U. Gerstmann, W.G. Schmidt, Nature 544 (2017) 207–211. date_created: 2019-09-20T12:01:03Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1038/nature21432 funded_apc: '1' intvolume: ' 544' language: - iso: eng page: 207-211 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Nature publication_identifier: issn: - 0028-0836 - 1476-4687 publication_status: published status: public title: Optically excited structural transition in atomic wires on surfaces at the quantum limit type: journal_article user_id: '16199' volume: 544 year: '2017' ... --- _id: '13420' author: - first_name: Daijiro full_name: Nozaki, Daijiro last_name: Nozaki - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Nozaki D, Schmidt WG. Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry. 2017;38:1685-1692. doi:10.1002/jcc.24812 apa: Nozaki, D., & Schmidt, W. G. (2017). Current density analysis of electron transport through molecular wires in open quantum systems. Journal of Computational Chemistry, 38, 1685–1692. https://doi.org/10.1002/jcc.24812 bibtex: '@article{Nozaki_Schmidt_2017, title={Current density analysis of electron transport through molecular wires in open quantum systems}, volume={38}, DOI={10.1002/jcc.24812}, journal={Journal of Computational Chemistry}, author={Nozaki, Daijiro and Schmidt, Wolf Gero}, year={2017}, pages={1685–1692} }' chicago: 'Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational Chemistry 38 (2017): 1685–92. https://doi.org/10.1002/jcc.24812.' ieee: D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport through molecular wires in open quantum systems,” Journal of Computational Chemistry, vol. 38, pp. 1685–1692, 2017. mla: Nozaki, Daijiro, and Wolf Gero Schmidt. “Current Density Analysis of Electron Transport through Molecular Wires in Open Quantum Systems.” Journal of Computational Chemistry, vol. 38, 2017, pp. 1685–92, doi:10.1002/jcc.24812. short: D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 1685–1692. date_created: 2019-09-20T12:02:27Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1002/jcc.24812 funded_apc: '1' intvolume: ' 38' language: - iso: eng page: 1685-1692 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 publication_status: published status: public title: Current density analysis of electron transport through molecular wires in open quantum systems type: journal_article user_id: '16199' volume: 38 year: '2017' ... --- _id: '13421' author: - first_name: M. full_name: Landmann, M. last_name: Landmann - first_name: E. full_name: Rauls, E. last_name: Rauls - first_name: Wolf Gero full_name: Schmidt, Wolf Gero last_name: Schmidt citation: ama: 'Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. Physical Review B. 2017;95(15). doi:10.1103/physrevb.95.155310' apa: 'Landmann, M., Rauls, E., & Schmidt, W. G. (2017). Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. Physical Review B, 95(15). https://doi.org/10.1103/physrevb.95.155310' bibtex: '@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}, volume={95}, DOI={10.1103/physrevb.95.155310}, number={15}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}, year={2017} }' chicago: 'Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” Physical Review B 95, no. 15 (2017). https://doi.org/10.1103/physrevb.95.155310.' ieee: 'M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,” Physical Review B, vol. 95, no. 15, 2017.' mla: 'Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” Physical Review B, vol. 95, no. 15, 2017, doi:10.1103/physrevb.95.155310.' short: M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017). date_created: 2019-09-20T12:04:03Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1103/physrevb.95.155310 funded_apc: '1' intvolume: ' 95' issue: '15' language: - iso: eng 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: '66' name: TRR 142 - Subproject B1 - _id: '69' name: TRR 142 - Subproject B4 publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: 'Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites' type: journal_article user_id: '16199' volume: 95 year: '2017' ... --- _id: '13422' author: - first_name: Matthias full_name: Witte, Matthias last_name: Witte - first_name: Martin full_name: Rohrmüller, Martin last_name: Rohrmüller - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann - first_name: Gerald full_name: Henkel, Gerald last_name: Henkel - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Sonja full_name: Herres-Pawlis, Sonja last_name: Herres-Pawlis citation: ama: 'Witte M, Rohrmüller M, Gerstmann U, Henkel G, Schmidt WG, Herres-Pawlis S. [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry. 2017:1752-1761. doi:10.1002/jcc.24798' apa: 'Witte, M., Rohrmüller, M., Gerstmann, U., Henkel, G., Schmidt, W. G., & Herres-Pawlis, S. (2017). [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Journal of Computational Chemistry, 1752–1761. https://doi.org/10.1002/jcc.24798' bibtex: '@article{Witte_Rohrmüller_Gerstmann_Henkel_Schmidt_Herres-Pawlis_2017, title={[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus}, DOI={10.1002/jcc.24798}, journal={Journal of Computational Chemistry}, author={Witte, Matthias and Rohrmüller, Martin and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2017}, pages={1752–1761} }' chicago: 'Witte, Matthias, Martin Rohrmüller, Uwe Gerstmann, Gerald Henkel, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017, 1752–61. https://doi.org/10.1002/jcc.24798.' ieee: 'M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W. G. Schmidt, and S. Herres-Pawlis, “[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus,” Journal of Computational Chemistry, pp. 1752–1761, 2017.' mla: 'Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” Journal of Computational Chemistry, 2017, pp. 1752–61, doi:10.1002/jcc.24798.' short: M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761. date_created: 2019-09-20T12:05:10Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1002/jcc.24798 funded_apc: '1' language: - iso: eng page: 1752-1761 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 publication_status: published status: public title: '[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus' type: journal_article user_id: '16199' year: '2017' ... --- _id: '13423' author: - first_name: Stefano full_name: Tebi, Stefano last_name: Tebi - first_name: Mateusz full_name: Paszkiewicz, Mateusz last_name: Paszkiewicz - first_name: Hazem full_name: Aldahhak, Hazem last_name: Aldahhak - first_name: Francesco full_name: Allegretti, Francesco last_name: Allegretti - first_name: Sabrina full_name: Gonglach, Sabrina last_name: Gonglach - first_name: Michael full_name: Haas, Michael last_name: Haas - first_name: Mario full_name: Waser, Mario last_name: Waser - first_name: Peter S. full_name: Deimel, Peter S. last_name: Deimel - first_name: Pablo Casado full_name: Aguilar, Pablo Casado last_name: Aguilar - first_name: Yi-Qi full_name: Zhang, Yi-Qi last_name: Zhang - first_name: Anthoula C. full_name: Papageorgiou, Anthoula C. last_name: Papageorgiou - first_name: David A. full_name: Duncan, David A. last_name: Duncan - first_name: Johannes V. full_name: Barth, Johannes V. last_name: Barth - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Reinhold full_name: Koch, Reinhold last_name: Koch - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann - first_name: Eva full_name: Rauls, Eva last_name: Rauls - first_name: Florian full_name: Klappenberger, Florian last_name: Klappenberger - first_name: Wolfgang full_name: Schöfberger, Wolfgang last_name: Schöfberger - first_name: Stefan full_name: Müllegger, Stefan last_name: Müllegger citation: ama: Tebi S, Paszkiewicz M, Aldahhak H, et al. On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano. 2017:3383-3391. doi:10.1021/acsnano.7b00766 apa: Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M., … Müllegger, S. (2017). On-Surface Site-Selective Cyclization of Corrole Radicals. ACS Nano, 3383–3391. https://doi.org/10.1021/acsnano.7b00766 bibtex: '@article{Tebi_Paszkiewicz_Aldahhak_Allegretti_Gonglach_Haas_Waser_Deimel_Aguilar_Zhang_et al._2017, title={On-Surface Site-Selective Cyclization of Corrole Radicals}, DOI={10.1021/acsnano.7b00766}, journal={ACS Nano}, author={Tebi, Stefano and Paszkiewicz, Mateusz and Aldahhak, Hazem and Allegretti, Francesco and Gonglach, Sabrina and Haas, Michael and Waser, Mario and Deimel, Peter S. and Aguilar, Pablo Casado and Zhang, Yi-Qi and et al.}, year={2017}, pages={3383–3391} }' chicago: Tebi, Stefano, Mateusz Paszkiewicz, Hazem Aldahhak, Francesco Allegretti, Sabrina Gonglach, Michael Haas, Mario Waser, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, 3383–91. https://doi.org/10.1021/acsnano.7b00766. ieee: S. Tebi et al., “On-Surface Site-Selective Cyclization of Corrole Radicals,” ACS Nano, pp. 3383–3391, 2017. mla: Tebi, Stefano, et al. “On-Surface Site-Selective Cyclization of Corrole Radicals.” ACS Nano, 2017, pp. 3383–91, doi:10.1021/acsnano.7b00766. short: S. Tebi, M. Paszkiewicz, H. Aldahhak, F. Allegretti, S. Gonglach, M. Haas, M. Waser, P.S. Deimel, P.C. Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, D.A. Duncan, J.V. Barth, W.G. Schmidt, R. Koch, U. Gerstmann, E. Rauls, F. Klappenberger, W. Schöfberger, S. Müllegger, ACS Nano (2017) 3383–3391. date_created: 2019-09-20T12:12:27Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '295' - _id: '170' doi: 10.1021/acsnano.7b00766 language: - iso: eng page: 3383-3391 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: ACS Nano publication_identifier: issn: - 1936-0851 - 1936-086X publication_status: published status: public title: On-Surface Site-Selective Cyclization of Corrole Radicals type: journal_article user_id: '16199' year: '2017' ... --- _id: '13424' author: - first_name: Hazem full_name: Aldahhak, Hazem id: '26687' last_name: Aldahhak - first_name: M. full_name: Paszkiewicz, M. last_name: Paszkiewicz - first_name: F. full_name: Allegretti, F. last_name: Allegretti - first_name: D. A. full_name: Duncan, D. A. last_name: Duncan - first_name: S. full_name: Tebi, S. last_name: Tebi - first_name: P. S. full_name: Deimel, P. S. last_name: Deimel - first_name: P. full_name: Casado Aguilar, P. last_name: Casado Aguilar - first_name: Y.-Q. full_name: Zhang, Y.-Q. last_name: Zhang - first_name: A. C. full_name: Papageorgiou, A. C. last_name: Papageorgiou - first_name: R. full_name: Koch, R. last_name: Koch - first_name: J. V. full_name: Barth, J. V. last_name: Barth - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: S. full_name: Müllegger, S. last_name: Müllegger - first_name: W. full_name: Schöfberger, W. last_name: Schöfberger - first_name: F. full_name: Klappenberger, F. last_name: Klappenberger - first_name: E. full_name: Rauls, E. last_name: Rauls - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann citation: ama: 'Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C. 2017;121:2192-2200. doi:10.1021/acs.jpcc.6b09935' apa: 'Aldahhak, H., Paszkiewicz, M., Allegretti, F., Duncan, D. A., Tebi, S., Deimel, P. S., … Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. The Journal of Physical Chemistry C, 121, 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935' bibtex: '@article{Aldahhak_Paszkiewicz_Allegretti_Duncan_Tebi_Deimel_Casado Aguilar_Zhang_Papageorgiou_Koch_et al._2017, title={X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization}, volume={121}, DOI={10.1021/acs.jpcc.6b09935}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Paszkiewicz, M. and Allegretti, F. and Duncan, D. A. and Tebi, S. and Deimel, P. S. and Casado Aguilar, P. and Zhang, Y.-Q. and Papageorgiou, A. C. and Koch, R. and et al.}, year={2017}, pages={2192–2200} }' chicago: 'Aldahhak, Hazem, M. Paszkiewicz, F. Allegretti, D. A. Duncan, S. Tebi, P. S. Deimel, P. Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C 121 (2017): 2192–2200. https://doi.org/10.1021/acs.jpcc.6b09935.' ieee: 'H. Aldahhak et al., “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” The Journal of Physical Chemistry C, vol. 121, pp. 2192–2200, 2017.' mla: 'Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” The Journal of Physical Chemistry C, vol. 121, 2017, pp. 2192–200, doi:10.1021/acs.jpcc.6b09935.' short: H. Aldahhak, M. Paszkiewicz, F. Allegretti, D.A. Duncan, S. Tebi, P.S. Deimel, P. Casado Aguilar, Y.-Q. Zhang, A.C. Papageorgiou, R. Koch, J.V. Barth, W.G. Schmidt, S. Müllegger, W. Schöfberger, F. Klappenberger, E. Rauls, U. Gerstmann, The Journal of Physical Chemistry C 121 (2017) 2192–2200. date_created: 2019-09-20T12:14:02Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1021/acs.jpcc.6b09935 funded_apc: '1' intvolume: ' 121' language: - iso: eng page: 2192-2200 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published status: public title: 'X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization' type: journal_article user_id: '16199' volume: 121 year: '2017' ... --- _id: '13425' author: - first_name: M. full_name: Rohrmüller, M. last_name: Rohrmüller - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann citation: ama: Rohrmüller M, Schmidt WG, Gerstmann U. Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125310 apa: Rohrmüller, M., Schmidt, W. G., & Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. Physical Review B, 95(12). https://doi.org/10.1103/physrevb.95.125310 bibtex: '@article{Rohrmüller_Schmidt_Gerstmann_2017, title={Electron paramagnetic resonance calculations for hydrogenated Si surfaces}, volume={95}, DOI={10.1103/physrevb.95.125310}, number={12}, journal={Physical Review B}, author={Rohrmüller, M. and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2017} }' chicago: Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B 95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125310. ieee: M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” Physical Review B, vol. 95, no. 12, 2017. mla: Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125310. short: M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017). date_created: 2019-09-20T12:15:36Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1103/physrevb.95.125310 funded_apc: '1' intvolume: ' 95' issue: '12' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Electron paramagnetic resonance calculations for hydrogenated Si surfaces type: journal_article user_id: '16199' volume: 95 year: '2017' ... --- _id: '13426' author: - first_name: F. full_name: Edler, F. last_name: Edler - first_name: I. full_name: Miccoli, I. last_name: Miccoli - first_name: J. P. full_name: Stöckmann, J. P. last_name: Stöckmann - first_name: H. full_name: Pfnür, H. last_name: Pfnür - first_name: Christian full_name: Braun, Christian id: '28675' last_name: Braun orcid: 0000-0002-3224-2683 - first_name: Sergej full_name: Neufeld, Sergej id: '23261' last_name: Neufeld - first_name: S. full_name: Sanna, S. last_name: Sanna - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: C. full_name: Tegenkamp, C. last_name: Tegenkamp citation: ama: Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B. 2017;95(12). doi:10.1103/physrevb.95.125409 apa: Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S., … Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. Physical Review B, 95(12). https://doi.org/10.1103/physrevb.95.125409 bibtex: '@article{Edler_Miccoli_Stöckmann_Pfnür_Braun_Neufeld_Sanna_Schmidt_Tegenkamp_2017, title={Tuning the conductivity along atomic chains by selective chemisorption}, volume={95}, DOI={10.1103/physrevb.95.125409}, number={12}, journal={Physical Review B}, author={Edler, F. and Miccoli, I. and Stöckmann, J. P. and Pfnür, H. and Braun, Christian and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2017} }' chicago: Edler, F., I. Miccoli, J. P. Stöckmann, H. Pfnür, Christian Braun, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, and C. Tegenkamp. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” Physical Review B 95, no. 12 (2017). https://doi.org/10.1103/physrevb.95.125409. ieee: F. Edler et al., “Tuning the conductivity along atomic chains by selective chemisorption,” Physical Review B, vol. 95, no. 12, 2017. mla: Edler, F., et al. “Tuning the Conductivity along Atomic Chains by Selective Chemisorption.” Physical Review B, vol. 95, no. 12, 2017, doi:10.1103/physrevb.95.125409. short: F. Edler, I. Miccoli, J.P. Stöckmann, H. Pfnür, C. Braun, S. Neufeld, S. Sanna, W.G. Schmidt, C. Tegenkamp, Physical Review B 95 (2017). date_created: 2019-09-20T12:16:39Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1103/physrevb.95.125409 funded_apc: '1' intvolume: ' 95' issue: '12' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Tuning the conductivity along atomic chains by selective chemisorption type: journal_article user_id: '16199' volume: 95 year: '2017' ... --- _id: '13427' author: - first_name: Daijiro full_name: Nozaki, Daijiro last_name: Nozaki - first_name: Andreas full_name: Lücke, Andreas last_name: Lücke - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: 'Nozaki D, Lücke A, Schmidt WG. Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry Letters. 2017:727-732. doi:10.1021/acs.jpclett.6b02989' apa: 'Nozaki, D., Lücke, A., & Schmidt, W. G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. The Journal of Physical Chemistry Letters, 727–732. https://doi.org/10.1021/acs.jpclett.6b02989' bibtex: '@article{Nozaki_Lücke_Schmidt_2017, title={Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing}, DOI={10.1021/acs.jpclett.6b02989}, journal={The Journal of Physical Chemistry Letters}, author={Nozaki, Daijiro and Lücke, Andreas and Schmidt, Wolf Gero}, year={2017}, pages={727–732} }' chicago: 'Nozaki, Daijiro, Andreas Lücke, and Wolf Gero Schmidt. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.” The Journal of Physical Chemistry Letters, 2017, 727–32. https://doi.org/10.1021/acs.jpclett.6b02989.' ieee: 'D. Nozaki, A. Lücke, and W. G. Schmidt, “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing,” The Journal of Physical Chemistry Letters, pp. 727–732, 2017.' mla: 'Nozaki, Daijiro, et al. “Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing.” The Journal of Physical Chemistry Letters, 2017, pp. 727–32, doi:10.1021/acs.jpclett.6b02989.' short: D. Nozaki, A. Lücke, W.G. Schmidt, The Journal of Physical Chemistry Letters (2017) 727–732. date_created: 2019-09-20T12:18:11Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1021/acs.jpclett.6b02989 language: - iso: eng page: 727-732 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: The Journal of Physical Chemistry Letters publication_identifier: issn: - 1948-7185 publication_status: published status: public title: 'Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing' type: journal_article user_id: '16199' year: '2017' ... --- _id: '10021' abstract: - lang: eng text: The optical properties of pristine and titanium-doped LiNbO3 are modeled from first principles. The dielectric functions are calculated within time-dependent density-functional theory, and a model long-range contribution is employed for the exchange-correlation kernel in order to account for the electron-hole binding. Our study focuses on the influence of substitutional titanium atoms on lithium sites. We show that an increasing titanium concentration enhances the values of the refractive indices and the reflectivity. article_number: '034401' article_type: original author: - first_name: Michael full_name: Friedrich, Michael last_name: Friedrich - 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 - first_name: Simone full_name: Sanna, Simone last_name: Sanna citation: ama: Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials. 2017;1(3). doi:10.1103/PhysRevMaterials.1.034401 apa: Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. Physical Review Materials, 1(3). https://doi.org/10.1103/PhysRevMaterials.1.034401 bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={10.1103/PhysRevMaterials.1.034401}, number={3034401}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2017} }' chicago: Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials 1, no. 3 (2017). https://doi.org/10.1103/PhysRevMaterials.1.034401. ieee: M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 3, 2017. mla: Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.034401. short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017). date_created: 2019-05-29T07:42:33Z date_updated: 2022-01-06T06:51:35Z ddc: - '530' department: - _id: '295' - _id: '296' - _id: '230' - _id: '429' doi: 10.1103/PhysRevMaterials.1.034401 external_id: isi: - '000416562300001' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2020-08-27T19:39:54Z date_updated: 2020-08-30T14:36:11Z description: © 2017 American Physical Society file_id: '18467' file_name: PhysRevMaterials.1.034401.pdf file_size: 708075 relation: main_file title: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory file_date_updated: 2020-08-30T14:36:11Z has_accepted_license: '1' intvolume: ' 1' isi: '1' issue: '3' 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 - _id: '68' name: TRR 142 - Subproject B3 publication: Physical Review Materials publication_identifier: issn: - 2475-9953 publication_status: published publisher: American Physical Society quality_controlled: '1' related_material: record: - id: '13410' relation: other status: public status: public title: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory type: journal_article user_id: '458' volume: 1 year: '2017' ... --- _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' ... --- _id: '13803' article_number: '465901' author: - first_name: P full_name: Giannozzi, P last_name: Giannozzi - first_name: O full_name: Andreussi, O last_name: Andreussi - first_name: T full_name: Brumme, T last_name: Brumme - first_name: O full_name: Bunau, O last_name: Bunau - first_name: M full_name: Buongiorno Nardelli, M last_name: Buongiorno Nardelli - first_name: M full_name: Calandra, M last_name: Calandra - first_name: R full_name: Car, R last_name: Car - first_name: C full_name: Cavazzoni, C last_name: Cavazzoni - first_name: D full_name: Ceresoli, D last_name: Ceresoli - first_name: M full_name: Cococcioni, M last_name: Cococcioni - first_name: N full_name: Colonna, N last_name: Colonna - first_name: I full_name: Carnimeo, I last_name: Carnimeo - first_name: A full_name: Dal Corso, A last_name: Dal Corso - first_name: S full_name: de Gironcoli, S last_name: de Gironcoli - first_name: P full_name: Delugas, P last_name: Delugas - first_name: R A full_name: DiStasio, R A last_name: DiStasio - first_name: A full_name: Ferretti, A last_name: Ferretti - first_name: A full_name: Floris, A last_name: Floris - first_name: G full_name: Fratesi, G last_name: Fratesi - first_name: G full_name: Fugallo, G last_name: Fugallo - first_name: R full_name: Gebauer, R last_name: Gebauer - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann - first_name: F full_name: Giustino, F last_name: Giustino - first_name: T full_name: Gorni, T last_name: Gorni - first_name: J full_name: Jia, J last_name: Jia - first_name: M full_name: Kawamura, M last_name: Kawamura - first_name: H-Y full_name: Ko, H-Y last_name: Ko - first_name: A full_name: Kokalj, A last_name: Kokalj - first_name: E full_name: Küçükbenli, E last_name: Küçükbenli - first_name: M full_name: Lazzeri, M last_name: Lazzeri - first_name: M full_name: Marsili, M last_name: Marsili - first_name: N full_name: Marzari, N last_name: Marzari - first_name: F full_name: Mauri, F last_name: Mauri - first_name: N L full_name: Nguyen, N L last_name: Nguyen - first_name: H-V full_name: Nguyen, H-V last_name: Nguyen - first_name: A full_name: Otero-de-la-Roza, A last_name: Otero-de-la-Roza - first_name: L full_name: Paulatto, L last_name: Paulatto - first_name: S full_name: Poncé, S last_name: Poncé - first_name: D full_name: Rocca, D last_name: Rocca - first_name: R full_name: Sabatini, R last_name: Sabatini - first_name: B full_name: Santra, B last_name: Santra - first_name: M full_name: Schlipf, M last_name: Schlipf - first_name: A P full_name: Seitsonen, A P last_name: Seitsonen - first_name: A full_name: Smogunov, A last_name: Smogunov - first_name: I full_name: Timrov, I last_name: Timrov - first_name: T full_name: Thonhauser, T last_name: Thonhauser - first_name: P full_name: Umari, P last_name: Umari - first_name: N full_name: Vast, N last_name: Vast - first_name: X full_name: Wu, X last_name: Wu - first_name: S full_name: Baroni, S last_name: Baroni citation: ama: 'Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter. 2017;29(46). doi:10.1088/1361-648x/aa8f79' apa: 'Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., … Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46). https://doi.org/10.1088/1361-648x/aa8f79' bibtex: '@article{Giannozzi_Andreussi_Brumme_Bunau_Buongiorno Nardelli_Calandra_Car_Cavazzoni_Ceresoli_Cococcioni_et al._2017, title={Advanced capabilities for materials modelling with Quantum ESPRESSO}, volume={29}, DOI={10.1088/1361-648x/aa8f79}, number={46465901}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi, P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra, M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and et al.}, year={2017} }' chicago: 'Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter 29, no. 46 (2017). https://doi.org/10.1088/1361-648x/aa8f79.' ieee: 'P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29, no. 46, 2017.' mla: 'Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter, vol. 29, no. 46, 465901, 2017, doi:10.1088/1361-648x/aa8f79.' short: 'P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).' date_created: 2019-10-11T10:45:17Z date_updated: 2022-01-06T06:51:45Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1088/1361-648x/aa8f79 funded_apc: '1' intvolume: ' 29' issue: '46' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published status: public title: Advanced capabilities for materials modelling with Quantum ESPRESSO type: journal_article user_id: '16199' volume: 29 year: '2017' ... --- _id: '13458' author: - first_name: M. full_name: Liebhaber, M. last_name: Liebhaber - first_name: B. full_name: Halbig, B. last_name: Halbig - first_name: U. full_name: Bass, U. last_name: Bass - first_name: J. full_name: Geurts, J. last_name: Geurts - first_name: Sergej full_name: Neufeld, Sergej id: '23261' last_name: Neufeld - first_name: S. full_name: Sanna, S. last_name: Sanna - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: E. full_name: Speiser, E. last_name: Speiser - first_name: J. full_name: Räthel, J. last_name: Räthel - first_name: S. full_name: Chandola, S. last_name: Chandola - first_name: N. full_name: Esser, N. last_name: Esser citation: ama: Liebhaber M, Halbig B, Bass U, et al. Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B. 2016;94(23). doi:10.1103/physrevb.94.235304 apa: Liebhaber, M., Halbig, B., Bass, U., Geurts, J., Neufeld, S., Sanna, S., … Esser, N. (2016). Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations. Physical Review B, 94(23). https://doi.org/10.1103/physrevb.94.235304 bibtex: '@article{Liebhaber_Halbig_Bass_Geurts_Neufeld_Sanna_Schmidt_Speiser_Räthel_Chandola_et al._2016, title={Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations}, volume={94}, DOI={10.1103/physrevb.94.235304}, number={23}, journal={Physical Review B}, author={Liebhaber, M. and Halbig, B. and Bass, U. and Geurts, J. and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Speiser, E. and Räthel, J. and Chandola, S. and et al.}, year={2016} }' chicago: Liebhaber, M., B. Halbig, U. Bass, J. Geurts, Sergej Neufeld, S. Sanna, Wolf Gero Schmidt, et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” Physical Review B 94, no. 23 (2016). https://doi.org/10.1103/physrevb.94.235304. ieee: M. Liebhaber et al., “Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations,” Physical Review B, vol. 94, no. 23, 2016. mla: Liebhaber, M., et al. “Vibration Eigenmodes of the Au-(5×2)/Si(111) Surface Studied by Raman Spectroscopy and First-Principles Calculations.” Physical Review B, vol. 94, no. 23, 2016, doi:10.1103/physrevb.94.235304. short: M. Liebhaber, B. Halbig, U. Bass, J. Geurts, S. Neufeld, S. Sanna, W.G. Schmidt, E. Speiser, J. Räthel, S. Chandola, N. Esser, Physical Review B 94 (2016). date_created: 2019-09-30T08:22:04Z date_updated: 2022-01-06T06:51:36Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1103/physrevb.94.235304 intvolume: ' 94' issue: '23' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Review B publication_identifier: issn: - 2469-9950 - 2469-9969 publication_status: published status: public title: Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations type: journal_article user_id: '16199' volume: 94 year: '2016' ...