--- _id: '13403' author: - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - 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 orcid: 0000-0002-4476-223X - first_name: Boris full_name: Yavkin, Boris last_name: Yavkin - first_name: Sergei full_name: Orlinskii, Sergei last_name: Orlinskii - first_name: Pavel full_name: Baranov, Pavel last_name: Baranov - first_name: Vladimir full_name: Dyakonov, Vladimir last_name: Dyakonov - first_name: Victor full_name: Soltamov, Victor last_name: Soltamov citation: ama: Biktagirov T, Schmidt WG, Gerstmann U, et al. Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B. 2018;98(19). doi:10.1103/physrevb.98.195204 apa: Biktagirov, T., Schmidt, W. G., Gerstmann, U., Yavkin, B., Orlinskii, S., Baranov, P., Dyakonov, V., & Soltamov, V. (2018). Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC. Physical Review B, 98(19). https://doi.org/10.1103/physrevb.98.195204 bibtex: '@article{Biktagirov_Schmidt_Gerstmann_Yavkin_Orlinskii_Baranov_Dyakonov_Soltamov_2018, title={Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC}, volume={98}, DOI={10.1103/physrevb.98.195204}, number={19}, journal={Physical Review B}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe and Yavkin, Boris and Orlinskii, Sergei and Baranov, Pavel and Dyakonov, Vladimir and Soltamov, Victor}, year={2018} }' chicago: Biktagirov, Timur, Wolf Gero Schmidt, Uwe Gerstmann, Boris Yavkin, Sergei Orlinskii, Pavel Baranov, Vladimir Dyakonov, and Victor Soltamov. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.” Physical Review B 98, no. 19 (2018). https://doi.org/10.1103/physrevb.98.195204. ieee: 'T. Biktagirov et al., “Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC,” Physical Review B, vol. 98, no. 19, 2018, doi: 10.1103/physrevb.98.195204.' mla: Biktagirov, Timur, et al. “Polytypism Driven Zero-Field Splitting of Silicon Vacancies in 6H-SiC.” Physical Review B, vol. 98, no. 19, 2018, doi:10.1103/physrevb.98.195204. short: T. Biktagirov, W.G. Schmidt, U. Gerstmann, B. Yavkin, S. Orlinskii, P. Baranov, V. Dyakonov, V. Soltamov, Physical Review B 98 (2018). date_created: 2019-09-20T10:37:52Z date_updated: 2023-04-20T14:23:25Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' doi: 10.1103/physrevb.98.195204 intvolume: ' 98' issue: '19' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: 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: Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC type: journal_article user_id: '16199' volume: 98 year: '2018' ... --- _id: '13404' author: - first_name: Christian full_name: Braun, Christian id: '28675' last_name: Braun orcid: 0000-0002-3224-2683 - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Braun C, Gerstmann U, Schmidt WG. Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B. 2018;98(12). doi:10.1103/physrevb.98.121402 apa: Braun, C., Gerstmann, U., & Schmidt, W. G. (2018). Spin pairing versus spin chains at Si(553)-Au surfaces. Physical Review B, 98(12). https://doi.org/10.1103/physrevb.98.121402 bibtex: '@article{Braun_Gerstmann_Schmidt_2018, title={Spin pairing versus spin chains at Si(553)-Au surfaces}, volume={98}, DOI={10.1103/physrevb.98.121402}, number={12}, journal={Physical Review B}, author={Braun, Christian and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2018} }' chicago: Braun, Christian, Uwe Gerstmann, and Wolf Gero Schmidt. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.” Physical Review B 98, no. 12 (2018). https://doi.org/10.1103/physrevb.98.121402. ieee: 'C. Braun, U. Gerstmann, and W. G. Schmidt, “Spin pairing versus spin chains at Si(553)-Au surfaces,” Physical Review B, vol. 98, no. 12, 2018, doi: 10.1103/physrevb.98.121402.' mla: Braun, Christian, et al. “Spin Pairing versus Spin Chains at Si(553)-Au Surfaces.” Physical Review B, vol. 98, no. 12, 2018, doi:10.1103/physrevb.98.121402. short: C. Braun, U. Gerstmann, W.G. Schmidt, Physical Review B 98 (2018). date_created: 2019-09-20T10:57:10Z date_updated: 2023-04-20T14:24:37Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' doi: 10.1103/physrevb.98.121402 funded_apc: '1' intvolume: ' 98' issue: '12' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: 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: Spin pairing versus spin chains at Si(553)-Au surfaces type: journal_article user_id: '16199' volume: 98 year: '2018' ... --- _id: '13409' author: - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - 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 orcid: 0000-0002-4476-223X citation: ama: 'Biktagirov T, Schmidt WG, Gerstmann U. Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B. 2018;97(11). doi:10.1103/physrevb.97.115135' apa: 'Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2018). Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy. Physical Review B, 97(11). https://doi.org/10.1103/physrevb.97.115135' bibtex: '@article{Biktagirov_Schmidt_Gerstmann_2018, title={Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy}, volume={97}, DOI={10.1103/physrevb.97.115135}, number={11}, journal={Physical Review B}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2018} }' chicago: 'Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.” Physical Review B 97, no. 11 (2018). https://doi.org/10.1103/physrevb.97.115135.' ieee: 'T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy,” Physical Review B, vol. 97, no. 11, 2018, doi: 10.1103/physrevb.97.115135.' mla: 'Biktagirov, Timur, et al. “Calculation of Spin-Spin Zero-Field Splitting within Periodic Boundary Conditions: Towards All-Electron Accuracy.” Physical Review B, vol. 97, no. 11, 2018, doi:10.1103/physrevb.97.115135.' short: T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review B 97 (2018). date_created: 2019-09-20T11:24:55Z date_updated: 2025-12-05T10:03:47Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' - _id: '790' doi: 10.1103/physrevb.97.115135 funded_apc: '1' intvolume: ' 97' issue: '11' 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: 'Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy' type: journal_article user_id: '16199' volume: 97 year: '2018' ... --- _id: '13410' article_number: '019902' 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. Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials. 2018;2(1). doi:10.1103/PhysRevMaterials.2.019902' apa: 'Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2018). Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials, 2(1). https://doi.org/10.1103/PhysRevMaterials.2.019902' bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2018, title={Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]}, volume={2}, DOI={10.1103/PhysRevMaterials.2.019902}, number={1019902}, journal={Physical Review Materials}, publisher={American Physical Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno and Sanna, Simone}, year={2018} }' chicago: 'Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].” Physical Review Materials 2, no. 1 (2018). https://doi.org/10.1103/PhysRevMaterials.2.019902.' ieee: 'M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)],” Physical Review Materials, vol. 2, no. 1, 2018.' mla: 'Friedrich, Michael, et al. “Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].” Physical Review Materials, vol. 2, no. 1, 019902, American Physical Society, 2018, doi:10.1103/PhysRevMaterials.2.019902.' short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 2 (2018). date_created: 2019-09-20T11:28:23Z date_updated: 2025-12-05T10:07:07Z ddc: - '530' department: - _id: '295' - _id: '296' - _id: '230' - _id: '429' doi: 10.1103/PhysRevMaterials.2.019902 external_id: isi: - '000419778500006' file: - access_level: open_access content_type: application/pdf creator: schindlm date_created: 2020-08-28T09:11:59Z date_updated: 2020-08-30T14:34:54Z description: © 2018 American Physical Society file_id: '18536' file_name: PhysRevMaterials.2.019902.pdf file_size: 178961 relation: main_file title: 'Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]' file_date_updated: 2020-08-30T14:34:54Z has_accepted_license: '1' intvolume: ' 2' isi: '1' issue: '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: '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' related_material: record: - id: '10021' relation: other status: public status: public title: 'Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]' type: journal_article user_id: '458' volume: 2 year: '2018' ... --- _id: '13407' abstract: - lang: eng text:

A study of structural evolution upon photoinduced charge transfer in a dicopper complex with biologically relevant sulfur coordination.

author: - first_name: Maria full_name: Naumova, Maria last_name: Naumova - first_name: Dmitry full_name: Khakhulin, Dmitry last_name: Khakhulin - first_name: Mateusz full_name: Rebarz, Mateusz last_name: Rebarz - first_name: Martin full_name: Rohrmüller, Martin last_name: Rohrmüller - first_name: Benjamin full_name: Dicke, Benjamin last_name: Dicke - first_name: Mykola full_name: Biednov, Mykola last_name: Biednov - first_name: Alexander full_name: Britz, Alexander last_name: Britz - first_name: Shirly full_name: Espinoza, Shirly last_name: Espinoza - first_name: Benjamin full_name: Grimm-Lebsanft, Benjamin last_name: Grimm-Lebsanft - first_name: Miroslav full_name: Kloz, Miroslav last_name: Kloz - first_name: Norman full_name: Kretzschmar, Norman last_name: Kretzschmar - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: Jochen full_name: Ortmeyer, Jochen last_name: Ortmeyer - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Jakob full_name: Andreasson, Jakob last_name: Andreasson - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Christian full_name: Bressler, Christian last_name: Bressler - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: Gerald full_name: Henkel, Gerald last_name: Henkel - first_name: Michael full_name: Rübhausen, Michael last_name: Rübhausen citation: ama: Naumova M, Khakhulin D, Rebarz M, et al. Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics. Published online 2018:6274-6286. doi:10.1039/c7cp04880g apa: Naumova, M., Khakhulin, D., Rebarz, M., Rohrmüller, M., Dicke, B., Biednov, M., Britz, A., Espinoza, S., Grimm-Lebsanft, B., Kloz, M., Kretzschmar, N., Neuba, A., Ortmeyer, J., Schoch, R., Andreasson, J., Bauer, M., Bressler, C., Schmidt, W. G., Henkel, G., & Rübhausen, M. (2018). Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex. Physical Chemistry Chemical Physics, 6274–6286. https://doi.org/10.1039/c7cp04880g bibtex: '@article{Naumova_Khakhulin_Rebarz_Rohrmüller_Dicke_Biednov_Britz_Espinoza_Grimm-Lebsanft_Kloz_et al._2018, title={Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex}, DOI={10.1039/c7cp04880g}, journal={Physical Chemistry Chemical Physics}, author={Naumova, Maria and Khakhulin, Dmitry and Rebarz, Mateusz and Rohrmüller, Martin and Dicke, Benjamin and Biednov, Mykola and Britz, Alexander and Espinoza, Shirly and Grimm-Lebsanft, Benjamin and Kloz, Miroslav and et al.}, year={2018}, pages={6274–6286} }' chicago: Naumova, Maria, Dmitry Khakhulin, Mateusz Rebarz, Martin Rohrmüller, Benjamin Dicke, Mykola Biednov, Alexander Britz, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” Physical Chemistry Chemical Physics, 2018, 6274–86. https://doi.org/10.1039/c7cp04880g. ieee: 'M. Naumova et al., “Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex,” Physical Chemistry Chemical Physics, pp. 6274–6286, 2018, doi: 10.1039/c7cp04880g.' mla: Naumova, Maria, et al. “Structural Dynamics upon Photoexcitation-Induced Charge Transfer in a Dicopper(i)–Disulfide Complex.” Physical Chemistry Chemical Physics, 2018, pp. 6274–86, doi:10.1039/c7cp04880g. short: M. Naumova, D. Khakhulin, M. Rebarz, M. Rohrmüller, B. Dicke, M. Biednov, A. Britz, S. Espinoza, B. Grimm-Lebsanft, M. Kloz, N. Kretzschmar, A. Neuba, J. Ortmeyer, R. Schoch, J. Andreasson, M. Bauer, C. Bressler, W.G. Schmidt, G. Henkel, M. Rübhausen, Physical Chemistry Chemical Physics (2018) 6274–6286. date_created: 2019-09-20T11:14:14Z date_updated: 2025-12-05T10:06:33Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '2' - _id: '306' - _id: '35' - _id: '230' - _id: '27' - _id: '305' doi: 10.1039/c7cp04880g language: - iso: eng page: 6274-6286 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Physical Chemistry Chemical Physics publication_identifier: issn: - 1463-9076 - 1463-9084 publication_status: published status: public title: Structural dynamics upon photoexcitation-induced charge transfer in a dicopper(i)–disulfide complex type: journal_article user_id: '16199' year: '2018' ... --- _id: '13408' author: - first_name: T. full_name: Lichtenstein, T. last_name: Lichtenstein - first_name: Z. full_name: Mamiyev, Z. last_name: Mamiyev - first_name: C. full_name: Braun, C. last_name: Braun - 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 - first_name: H. full_name: Pfnür, H. last_name: Pfnür citation: ama: Lichtenstein T, Mamiyev Z, Braun C, et al. Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B. 2018;97(16). doi:10.1103/physrevb.97.165421 apa: Lichtenstein, T., Mamiyev, Z., Braun, C., Sanna, S., Schmidt, W. G., Tegenkamp, C., & Pfnür, H. (2018). Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B, 97(16). https://doi.org/10.1103/physrevb.97.165421 bibtex: '@article{Lichtenstein_Mamiyev_Braun_Sanna_Schmidt_Tegenkamp_Pfnür_2018, title={Probing quasi-one-dimensional band structures by plasmon spectroscopy}, volume={97}, DOI={10.1103/physrevb.97.165421}, number={16}, journal={Physical Review B}, author={Lichtenstein, T. and Mamiyev, Z. and Braun, C. and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C. and Pfnür, H.}, year={2018} }' chicago: Lichtenstein, T., Z. Mamiyev, C. Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. Pfnür. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B 97, no. 16 (2018). https://doi.org/10.1103/physrevb.97.165421. ieee: 'T. Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018, doi: 10.1103/physrevb.97.165421.' mla: Lichtenstein, T., et al. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B, vol. 97, no. 16, 2018, doi:10.1103/physrevb.97.165421. short: T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp, H. Pfnür, Physical Review B 97 (2018). date_created: 2019-09-20T11:22:38Z date_updated: 2025-12-05T10:04:22Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1103/physrevb.97.165421 funded_apc: '1' intvolume: ' 97' issue: '16' 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: Probing quasi-one-dimensional band structures by plasmon spectroscopy type: journal_article user_id: '16199' volume: 97 year: '2018' ... --- _id: '13411' author: - first_name: B. full_name: Halbig, B. last_name: Halbig - first_name: M. full_name: Liebhaber, M. last_name: Liebhaber - first_name: U. full_name: Bass, U. last_name: Bass - first_name: J. full_name: Geurts, J. last_name: Geurts - 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 - first_name: Marvin full_name: Krenz, Marvin id: '52309' last_name: Krenz - first_name: Sergej full_name: Neufeld, Sergej id: '23261' last_name: Neufeld - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: S. full_name: Sanna, S. last_name: Sanna citation: ama: Halbig B, Liebhaber M, Bass U, et al. Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B. 2018;97(3). doi:10.1103/physrevb.97.035412 apa: Halbig, B., Liebhaber, M., Bass, U., Geurts, J., Speiser, E., Räthel, J., Chandola, S., Esser, N., Krenz, M., Neufeld, S., Schmidt, W. G., & Sanna, S. (2018). Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction. Physical Review B, 97(3). https://doi.org/10.1103/physrevb.97.035412 bibtex: '@article{Halbig_Liebhaber_Bass_Geurts_Speiser_Räthel_Chandola_Esser_Krenz_Neufeld_et al._2018, title={Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction}, volume={97}, DOI={10.1103/physrevb.97.035412}, number={3}, journal={Physical Review B}, author={Halbig, B. and Liebhaber, M. and Bass, U. and Geurts, J. and Speiser, E. and Räthel, J. and Chandola, S. and Esser, N. and Krenz, Marvin and Neufeld, Sergej and et al.}, year={2018} }' chicago: Halbig, B., M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.” Physical Review B 97, no. 3 (2018). https://doi.org/10.1103/physrevb.97.035412. ieee: 'B. Halbig et al., “Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction,” Physical Review B, vol. 97, no. 3, 2018, doi: 10.1103/physrevb.97.035412.' mla: Halbig, B., et al. “Vibrational Properties of the Au-(3×3)/Si(111) Surface Reconstruction.” Physical Review B, vol. 97, no. 3, 2018, doi:10.1103/physrevb.97.035412. short: B. Halbig, M. Liebhaber, U. Bass, J. Geurts, E. Speiser, J. Räthel, S. Chandola, N. Esser, M. Krenz, S. Neufeld, W.G. Schmidt, S. Sanna, Physical Review B 97 (2018). date_created: 2019-09-20T11:30:00Z date_updated: 2025-12-05T10:17:55Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' - _id: '27' doi: 10.1103/physrevb.97.035412 funded_apc: '1' intvolume: ' 97' issue: '3' 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: Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction type: journal_article user_id: '16199' volume: 97 year: '2018' ... --- _id: '13413' author: - first_name: Kaori full_name: Seino, Kaori last_name: Seino - 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: Seino K, Sanna S, Schmidt WG. Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science. 2018;667:101-104. doi:10.1016/j.susc.2017.10.005 apa: Seino, K., Sanna, S., & Schmidt, W. G. (2018). Temperature stabilizes rough Au/Ge(001) surface reconstructions. Surface Science, 667, 101–104. https://doi.org/10.1016/j.susc.2017.10.005 bibtex: '@article{Seino_Sanna_Schmidt_2018, title={Temperature stabilizes rough Au/Ge(001) surface reconstructions}, volume={667}, DOI={10.1016/j.susc.2017.10.005}, journal={Surface Science}, author={Seino, Kaori and Sanna, Simone and Schmidt, Wolf Gero}, year={2018}, pages={101–104} }' chicago: 'Seino, Kaori, Simone Sanna, and Wolf Gero Schmidt. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.” Surface Science 667 (2018): 101–4. https://doi.org/10.1016/j.susc.2017.10.005.' ieee: 'K. Seino, S. Sanna, and W. G. Schmidt, “Temperature stabilizes rough Au/Ge(001) surface reconstructions,” Surface Science, vol. 667, pp. 101–104, 2018, doi: 10.1016/j.susc.2017.10.005.' mla: Seino, Kaori, et al. “Temperature Stabilizes Rough Au/Ge(001) Surface Reconstructions.” Surface Science, vol. 667, 2018, pp. 101–04, doi:10.1016/j.susc.2017.10.005. short: K. Seino, S. Sanna, W.G. Schmidt, Surface Science 667 (2018) 101–104. date_created: 2019-09-20T11:35:53Z date_updated: 2025-12-05T10:16:39Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1016/j.susc.2017.10.005 funded_apc: '1' intvolume: ' 667' language: - iso: eng page: 101-104 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: Surface Science publication_identifier: issn: - 0039-6028 publication_status: published status: public title: Temperature stabilizes rough Au/Ge(001) surface reconstructions type: journal_article user_id: '16199' volume: 667 year: '2018' ... --- _id: '13430' author: - first_name: T. full_name: Lichtenstein, T. last_name: Lichtenstein - first_name: Z. full_name: Mamiyev, Z. last_name: Mamiyev - first_name: Christian full_name: Braun, Christian id: '28675' last_name: Braun orcid: 0000-0002-3224-2683 - 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 - first_name: H. full_name: Pfnür, H. last_name: Pfnür citation: ama: Lichtenstein T, Mamiyev Z, Braun C, et al. Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B. 2018;97(16). doi:10.1103/physrevb.97.165421 apa: Lichtenstein, T., Mamiyev, Z., Braun, C., Sanna, S., Schmidt, W. G., Tegenkamp, C., & Pfnür, H. (2018). Probing quasi-one-dimensional band structures by plasmon spectroscopy. Physical Review B, 97(16). https://doi.org/10.1103/physrevb.97.165421 bibtex: '@article{Lichtenstein_Mamiyev_Braun_Sanna_Schmidt_Tegenkamp_Pfnür_2018, title={Probing quasi-one-dimensional band structures by plasmon spectroscopy}, volume={97}, DOI={10.1103/physrevb.97.165421}, number={16}, journal={Physical Review B}, author={Lichtenstein, T. and Mamiyev, Z. and Braun, Christian and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C. and Pfnür, H.}, year={2018} }' chicago: Lichtenstein, T., Z. Mamiyev, Christian Braun, S. Sanna, Wolf Gero Schmidt, C. Tegenkamp, and H. Pfnür. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B 97, no. 16 (2018). https://doi.org/10.1103/physrevb.97.165421. ieee: 'T. Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018, doi: 10.1103/physrevb.97.165421.' mla: Lichtenstein, T., et al. “Probing Quasi-One-Dimensional Band Structures by Plasmon Spectroscopy.” Physical Review B, vol. 97, no. 16, 2018, doi:10.1103/physrevb.97.165421. short: T. Lichtenstein, Z. Mamiyev, C. Braun, S. Sanna, W.G. Schmidt, C. Tegenkamp, H. Pfnür, Physical Review B 97 (2018). date_created: 2019-09-20T12:30:24Z date_updated: 2025-12-05T10:29:08Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' doi: 10.1103/physrevb.97.165421 intvolume: ' 97' issue: '16' 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: Probing quasi-one-dimensional band structures by plasmon spectroscopy type: journal_article user_id: '16199' volume: 97 year: '2018' ... --- _id: '17065' article_number: '1800314' author: - first_name: Norbert full_name: Esser, Norbert last_name: Esser - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: 'Esser N, Schmidt WG. Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. physica status solidi (b). 2018;(256). doi:10.1002/pssb.201800314' apa: 'Esser, N., & Schmidt, W. G. (2018). Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. Physica Status Solidi (b), 256, Article 1800314. https://doi.org/10.1002/pssb.201800314' bibtex: '@article{Esser_Schmidt_2018, title={Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution}, DOI={10.1002/pssb.201800314}, number={2561800314}, journal={physica status solidi (b)}, author={Esser, Norbert and Schmidt, Wolf Gero}, year={2018} }' chicago: 'Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” Physica Status Solidi (b), no. 256 (2018). https://doi.org/10.1002/pssb.201800314.' ieee: 'N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution,” physica status solidi (b), no. 256, Art. no. 1800314, 2018, doi: 10.1002/pssb.201800314.' mla: 'Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” Physica Status Solidi (b), no. 256, 1800314, 2018, doi:10.1002/pssb.201800314.' short: N. Esser, W.G. Schmidt, Physica Status Solidi (b) (2018). date_created: 2020-05-29T09:48:41Z date_updated: 2025-12-16T11:30:05Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '27' - _id: '230' - _id: '429' doi: 10.1002/pssb.201800314 issue: '256' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: TRR 142' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '69' name: 'TRR 142 - B4: TRR 142 - Subproject B4' publication: physica status solidi (b) publication_identifier: issn: - 0370-1972 - 1521-3951 publication_status: published status: public title: 'Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution' type: journal_article user_id: '16199' year: '2018' ... --- _id: '10020' 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 id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 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. 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. 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}, DOI={10.1103/physrevb.95.155310}, 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, 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, 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, 2017, doi:10.1103/physrevb.95.155310.' short: M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017). date_created: 2019-05-29T07:40:31Z date_updated: 2022-01-06T06:50:24Z department: - _id: '15' doi: 10.1103/physrevb.95.155310 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: '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' 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, Article 3981317. 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, Art. no. 3981317, 2017, doi: 10.1155/2017/3981317.' 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: 2025-12-05T09:58:11Z ddc: - '530' department: - _id: '295' - _id: '296' - _id: '230' - _id: '429' - _id: '15' - _id: '35' - _id: '27' 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 - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing 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: '16199' volume: 2017 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), Article 034401. 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, Art. no. 034401, 2017, doi: 10.1103/PhysRevMaterials.1.034401.' 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: 2025-12-05T10:07:07Z ddc: - '530' department: - _id: '295' - _id: '296' - _id: '230' - _id: '429' - _id: '35' - _id: '27' 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: '16199' volume: 1 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 orcid: 0000-0002-4476-223X 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., Casado Aguilar, P., Zhang, Y.-Q., Papageorgiou, A. C., Koch, R., Barth, J. V., Schmidt, W. G., Müllegger, S., Schöfberger, W., Klappenberger, F., Rauls, E., & 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, doi: 10.1021/acs.jpcc.6b09935.' 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: 2025-12-05T10:09:30Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '35' - _id: '230' - _id: '27' 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: '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 orcid: 0000-0002-4476-223X - 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. Published online 2017:3383-3391. doi:10.1021/acsnano.7b00766 apa: Tebi, S., Paszkiewicz, M., Aldahhak, H., Allegretti, F., Gonglach, S., Haas, M., Waser, M., Deimel, P. S., Aguilar, P. C., Zhang, Y.-Q., Papageorgiou, A. C., Duncan, D. A., Barth, J. V., Schmidt, W. G., Koch, R., Gerstmann, U., Rauls, E., Klappenberger, F., Schöfberger, W., & 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, doi: 10.1021/acsnano.7b00766.' 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: 2025-12-05T10:10:16Z department: - _id: '15' - _id: '295' - _id: '170' - _id: '35' - _id: '790' - _id: '230' - _id: '27' 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: '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., Sanna, S., Schmidt, W. G., & 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, doi: 10.1103/physrevb.95.125409.' 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: 2025-12-05T10:08:17Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' 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. Published online 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, doi: 10.1021/acs.jpclett.6b02989.' 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: 2025-12-05T10:07:43Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '230' - _id: '27' 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: '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 orcid: 0000-0002-4476-223X 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, doi: 10.1103/physrevb.95.125310.' 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: 2025-12-05T10:08:55Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '790' - _id: '230' - _id: '35' - _id: '27' 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: '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), Article 054406. 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, Art. no. 054406, 2017, doi: 10.1103/PhysRevMaterials.1.054406.' 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: 2025-12-05T10:14:23Z ddc: - '530' department: - _id: '296' - _id: '295' - _id: '230' - _id: '429' - _id: '35' - _id: '15' - _id: '27' 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: '16199' volume: 1 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 orcid: 0000-0002-4476-223X - 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., Mikšić Trontl, V., Avigo, I., Zhou, P., Ligges, M., von der Linde, D., Bovensiepen, U., Horn-von Hoegen, M., Wippermann, S., Lücke, A., Sanna, S., Gerstmann, U., & 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, doi: 10.1038/nature21432.' 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: 2025-12-05T10:12:52Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '35' - _id: '790' - _id: '230' - _id: '27' 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' ...