[{"author":[{"last_name":"Esser","full_name":"Esser, Norbert","first_name":"Norbert"},{"id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"}],"title":"Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution","doi":"10.1002/pssb.201800314","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"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"}],"publication_status":"published","user_id":"16199","citation":{"apa":"Esser, N., &#38; Schmidt, W. G. (2018). Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. <i>Physica Status Solidi (b)</i>, <i>256</i>, Article 1800314. <a href=\"https://doi.org/10.1002/pssb.201800314\">https://doi.org/10.1002/pssb.201800314</a>","ama":"Esser N, Schmidt WG. Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution. <i>physica status solidi (b)</i>. 2018;(256). doi:<a href=\"https://doi.org/10.1002/pssb.201800314\">10.1002/pssb.201800314</a>","chicago":"Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” <i>Physica Status Solidi (b)</i>, no. 256 (2018). <a href=\"https://doi.org/10.1002/pssb.201800314\">https://doi.org/10.1002/pssb.201800314</a>.","ieee":"N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution,” <i>physica status solidi (b)</i>, no. 256, Art. no. 1800314, 2018, doi: <a href=\"https://doi.org/10.1002/pssb.201800314\">10.1002/pssb.201800314</a>.","mla":"Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution.” <i>Physica Status Solidi (b)</i>, no. 256, 1800314, 2018, doi:<a href=\"https://doi.org/10.1002/pssb.201800314\">10.1002/pssb.201800314</a>.","bibtex":"@article{Esser_Schmidt_2018, title={Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution}, DOI={<a href=\"https://doi.org/10.1002/pssb.201800314\">10.1002/pssb.201800314</a>}, number={2561800314}, journal={physica status solidi (b)}, author={Esser, Norbert and Schmidt, Wolf Gero}, year={2018} }","short":"N. Esser, W.G. Schmidt, Physica Status Solidi (b) (2018)."},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"27"},{"_id":"230"},{"_id":"429"}],"date_created":"2020-05-29T09:48:41Z","publication":"physica status solidi (b)","status":"public","language":[{"iso":"eng"}],"type":"journal_article","publication_identifier":{"issn":["0370-1972","1521-3951"]},"year":"2018","_id":"17065","issue":"256","date_updated":"2025-12-16T11:30:05Z","article_number":"1800314"},{"intvolume":"        10","author":[{"full_name":"Riebler, Heinrich","first_name":"Heinrich","id":"8961","last_name":"Riebler"},{"orcid":"0000-0002-5708-7632","last_name":"Lass","id":"24135","first_name":"Michael","full_name":"Lass, Michael"},{"full_name":"Mittendorf, Robert","first_name":"Robert","last_name":"Mittendorf"},{"full_name":"Löcke, Thomas","first_name":"Thomas","last_name":"Löcke"},{"orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153","full_name":"Plessl, Christian","first_name":"Christian"}],"department":[{"_id":"27"},{"_id":"518"}],"publication_status":"published","citation":{"short":"H. Riebler, M. Lass, R. Mittendorf, T. Löcke, C. Plessl, ACM Transactions on Reconfigurable Technology and Systems (TRETS) 10 (2017) 24:1-24:23.","mla":"Riebler, Heinrich, et al. “Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs.” <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i>, vol. 10, no. 3, Association for Computing Machinery (ACM), 2017, p. 24:1-24:23, doi:<a href=\"https://doi.org/10.1145/3053687\">10.1145/3053687</a>.","bibtex":"@article{Riebler_Lass_Mittendorf_Löcke_Plessl_2017, title={Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs}, volume={10}, DOI={<a href=\"https://doi.org/10.1145/3053687\">10.1145/3053687</a>}, number={3}, journal={ACM Transactions on Reconfigurable Technology and Systems (TRETS)}, publisher={Association for Computing Machinery (ACM)}, author={Riebler, Heinrich and Lass, Michael and Mittendorf, Robert and Löcke, Thomas and Plessl, Christian}, year={2017}, pages={24:1-24:23} }","chicago":"Riebler, Heinrich, Michael Lass, Robert Mittendorf, Thomas Löcke, and Christian Plessl. “Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs.” <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i> 10, no. 3 (2017): 24:1-24:23. <a href=\"https://doi.org/10.1145/3053687\">https://doi.org/10.1145/3053687</a>.","ieee":"H. Riebler, M. Lass, R. Mittendorf, T. Löcke, and C. Plessl, “Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs,” <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i>, vol. 10, no. 3, p. 24:1-24:23, 2017, doi: <a href=\"https://doi.org/10.1145/3053687\">10.1145/3053687</a>.","ama":"Riebler H, Lass M, Mittendorf R, Löcke T, Plessl C. Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs. <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i>. 2017;10(3):24:1-24:23. doi:<a href=\"https://doi.org/10.1145/3053687\">10.1145/3053687</a>","apa":"Riebler, H., Lass, M., Mittendorf, R., Löcke, T., &#38; Plessl, C. (2017). Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs. <i>ACM Transactions on Reconfigurable Technology and Systems (TRETS)</i>, <i>10</i>(3), 24:1-24:23. <a href=\"https://doi.org/10.1145/3053687\">https://doi.org/10.1145/3053687</a>"},"status":"public","language":[{"iso":"eng"}],"year":"2017","publication_identifier":{"issn":["1936-7406"]},"publisher":"Association for Computing Machinery (ACM)","date_created":"2017-07-25T14:17:32Z","date_updated":"2023-09-26T13:23:58Z","file_date_updated":"2018-11-02T16:04:14Z","_id":"18","abstract":[{"lang":"eng","text":"Branch and bound (B&B) algorithms structure the search space as a tree and eliminate infeasible solutions early by pruning subtrees that cannot lead to a valid or optimal solution. Custom hardware designs significantly accelerate the execution of these algorithms. In this article, we demonstrate a high-performance B&B implementation on FPGAs. First, we identify general elements of B&B algorithms and describe their implementation as a finite state machine. Then, we introduce workers that autonomously cooperate using work stealing to allow parallel execution and full utilization of the target FPGA. Finally, we explore advantages of instance-specific designs that target a specific problem instance to improve performance.\r\n\r\nWe evaluate our concepts by applying them to a branch and bound problem, the reconstruction of corrupted AES keys obtained from cold-boot attacks. The evaluation shows that our work stealing approach is scalable with the available resources and provides speedups proportional to the number of workers. Instance-specific designs allow us to achieve an overall speedup of 47 × compared to the fastest implementation of AES key reconstruction so far. Finally, we demonstrate how instance-specific designs can be generated just-in-time such that the provided speedups outweigh the additional time required for design synthesis."}],"doi":"10.1145/3053687","has_accepted_license":"1","project":[{"_id":"1","name":"SFB 901","grant_number":"160364472"},{"_id":"4","name":"SFB 901 - Project Area C"},{"grant_number":"160364472","name":"SFB 901 - Subproject C2","_id":"14"},{"grant_number":"610996","name":"Self-Adaptive Virtualisation-Aware High-Performance/Low-Energy Heterogeneous System Architectures","_id":"34"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file":[{"success":1,"relation":"main_file","date_updated":"2018-11-02T16:04:14Z","date_created":"2018-11-02T16:04:14Z","access_level":"closed","file_id":"5322","content_type":"application/pdf","file_name":"a24-riebler.pdf","file_size":2131617,"creator":"ups"}],"title":"Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific Designs","keyword":["coldboot"],"user_id":"15278","type":"journal_article","publication":"ACM Transactions on Reconfigurable Technology and Systems (TRETS)","ddc":["000"],"quality_controlled":"1","issue":"3","volume":10,"page":"24:1-24:23"},{"title":"Flexible FPGA design for FDTD using OpenCL","file":[{"creator":"ups","file_size":230235,"file_name":"08056844.pdf","file_id":"5291","access_level":"closed","content_type":"application/pdf","date_created":"2018-11-02T15:02:28Z","relation":"main_file","date_updated":"2018-11-02T15:02:28Z","success":1}],"project":[{"name":"SFB 901","_id":"1","grant_number":"160364472"},{"name":"SFB 901 - Project Area C","_id":"4"},{"grant_number":"160364472","_id":"14","name":"SFB 901 - Subproject C2"},{"grant_number":"01|H16005A","_id":"33","name":"HighPerMeshes"},{"grant_number":"PL 595/2-1 / 320898746","name":"Performance and Efficiency in HPC with Custom Computing","_id":"32"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"has_accepted_license":"1","abstract":[{"text":"Compared to classical HDL designs, generating FPGA with high-level synthesis from an OpenCL specification promises easier exploration of different design alternatives and, through ready-to-use infrastructure and common abstractions for host and memory interfaces, easier portability between different FPGA families. In this work, we evaluate the extent of this promise. To this end, we present a parameterized FDTD implementation for photonic microcavity simulations. Our design can trade-off different forms of parallelism and works for two independent OpenCL-based FPGA design flows. Hence, we can target FPGAs from different vendors and different FPGA families. We describe how we used pre-processor macros to achieve this flexibility and to work around different shortcomings of the current tools. Choosing the right design configurations, we are able to present two extremely competitive solutions for very different FPGA targets, reaching up to 172 GFLOPS sustained performance. With the portability and flexibility demonstrated, code developers not only avoid vendor lock-in, but can even make best use of real trade-offs between different architectures.","lang":"eng"}],"doi":"10.23919/FPL.2017.8056844","keyword":["tet_topic_hpc"],"user_id":"15278","quality_controlled":"1","ddc":["000"],"publication":"Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)","type":"conference","author":[{"last_name":"Kenter","id":"3145","first_name":"Tobias","full_name":"Kenter, Tobias"},{"first_name":"Jens","full_name":"Förstner, Jens","last_name":"Förstner","id":"158","orcid":"0000-0001-7059-9862"},{"last_name":"Plessl","id":"16153","first_name":"Christian","full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982"}],"citation":{"chicago":"Kenter, Tobias, Jens Förstner, and Christian Plessl. “Flexible FPGA Design for FDTD Using OpenCL.” In <i>Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)</i>. IEEE, 2017. <a href=\"https://doi.org/10.23919/FPL.2017.8056844\">https://doi.org/10.23919/FPL.2017.8056844</a>.","ieee":"T. Kenter, J. Förstner, and C. Plessl, “Flexible FPGA design for FDTD using OpenCL,” 2017, doi: <a href=\"https://doi.org/10.23919/FPL.2017.8056844\">10.23919/FPL.2017.8056844</a>.","ama":"Kenter T, Förstner J, Plessl C. Flexible FPGA design for FDTD using OpenCL. In: <i>Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)</i>. IEEE; 2017. doi:<a href=\"https://doi.org/10.23919/FPL.2017.8056844\">10.23919/FPL.2017.8056844</a>","apa":"Kenter, T., Förstner, J., &#38; Plessl, C. (2017). Flexible FPGA design for FDTD using OpenCL. <i>Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)</i>. <a href=\"https://doi.org/10.23919/FPL.2017.8056844\">https://doi.org/10.23919/FPL.2017.8056844</a>","short":"T. Kenter, J. Förstner, C. Plessl, in: Proc. Int. Conf. on Field Programmable Logic and Applications (FPL), IEEE, 2017.","mla":"Kenter, Tobias, et al. “Flexible FPGA Design for FDTD Using OpenCL.” <i>Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)</i>, IEEE, 2017, doi:<a href=\"https://doi.org/10.23919/FPL.2017.8056844\">10.23919/FPL.2017.8056844</a>.","bibtex":"@inproceedings{Kenter_Förstner_Plessl_2017, title={Flexible FPGA design for FDTD using OpenCL}, DOI={<a href=\"https://doi.org/10.23919/FPL.2017.8056844\">10.23919/FPL.2017.8056844</a>}, booktitle={Proc. Int. Conf. on Field Programmable Logic and Applications (FPL)}, publisher={IEEE}, author={Kenter, Tobias and Förstner, Jens and Plessl, Christian}, year={2017} }"},"department":[{"_id":"27"},{"_id":"518"},{"_id":"61"}],"date_created":"2018-03-22T11:10:23Z","publisher":"IEEE","language":[{"iso":"eng"}],"year":"2017","status":"public","file_date_updated":"2018-11-02T15:02:28Z","_id":"1592","date_updated":"2023-09-26T13:24:38Z"},{"citation":{"short":"J. Schumacher, C. Plessl, W. Vandelli, Journal of Physics: Conference Series 898 (2017).","mla":"Schumacher, Jörn, et al. “High-Throughput and Low-Latency Network Communication with NetIO.” <i>Journal of Physics: Conference Series</i>, vol. 898, 082003, IOP Publishing, 2017, doi:<a href=\"https://doi.org/10.1088/1742-6596/898/8/082003\">10.1088/1742-6596/898/8/082003</a>.","bibtex":"@article{Schumacher_Plessl_Vandelli_2017, title={High-Throughput and Low-Latency Network Communication with NetIO}, volume={898}, DOI={<a href=\"https://doi.org/10.1088/1742-6596/898/8/082003\">10.1088/1742-6596/898/8/082003</a>}, number={082003}, journal={Journal of Physics: Conference Series}, publisher={IOP Publishing}, author={Schumacher, Jörn and Plessl, Christian and Vandelli, Wainer}, year={2017} }","chicago":"Schumacher, Jörn, Christian Plessl, and Wainer Vandelli. “High-Throughput and Low-Latency Network Communication with NetIO.” <i>Journal of Physics: Conference Series</i> 898 (2017). <a href=\"https://doi.org/10.1088/1742-6596/898/8/082003\">https://doi.org/10.1088/1742-6596/898/8/082003</a>.","ieee":"J. Schumacher, C. Plessl, and W. Vandelli, “High-Throughput and Low-Latency Network Communication with NetIO,” <i>Journal of Physics: Conference Series</i>, vol. 898, Art. no. 082003, 2017, doi: <a href=\"https://doi.org/10.1088/1742-6596/898/8/082003\">10.1088/1742-6596/898/8/082003</a>.","ama":"Schumacher J, Plessl C, Vandelli W. High-Throughput and Low-Latency Network Communication with NetIO. <i>Journal of Physics: Conference Series</i>. 2017;898. doi:<a href=\"https://doi.org/10.1088/1742-6596/898/8/082003\">10.1088/1742-6596/898/8/082003</a>","apa":"Schumacher, J., Plessl, C., &#38; Vandelli, W. (2017). High-Throughput and Low-Latency Network Communication with NetIO. <i>Journal of Physics: Conference Series</i>, <i>898</i>, Article 082003. <a href=\"https://doi.org/10.1088/1742-6596/898/8/082003\">https://doi.org/10.1088/1742-6596/898/8/082003</a>"},"user_id":"15278","department":[{"_id":"27"},{"_id":"518"}],"title":"High-Throughput and Low-Latency Network Communication with NetIO","author":[{"full_name":"Schumacher, Jörn","first_name":"Jörn","last_name":"Schumacher"},{"orcid":"0000-0001-5728-9982","last_name":"Plessl","id":"16153","full_name":"Plessl, Christian","first_name":"Christian"},{"last_name":"Vandelli","first_name":"Wainer","full_name":"Vandelli, Wainer"}],"doi":"10.1088/1742-6596/898/8/082003","intvolume":"       898","_id":"1589","volume":898,"article_number":"082003","date_updated":"2023-09-26T13:24:19Z","publication":"Journal of Physics: Conference Series","quality_controlled":"1","date_created":"2018-03-22T10:51:20Z","publisher":"IOP Publishing","year":"2017","type":"journal_article","language":[{"iso":"eng"}],"status":"public"},{"date_updated":"2025-12-05T09:58:11Z","isi":"1","_id":"10023","file_date_updated":"2020-08-30T14:37:31Z","status":"public","year":"2017","publication_identifier":{"issn":["1687-8434"],"eissn":["1687-8442"]},"language":[{"iso":"eng"}],"publisher":"Hindawi","date_created":"2019-05-29T07:48:32Z","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"publication_status":"published","citation":{"mla":"Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i>, vol. 2017, 3981317, Hindawi, 2017, doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>.","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={<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>}, 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} }","short":"F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).","apa":"Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>, <i>2017</i>, Article 3981317. <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>","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. <i>Advances in Materials Science and Engineering</i>. 2017;2017. doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>","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.” <i>Advances in Materials Science and Engineering</i> 2017 (2017). <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>.","ieee":"F. Schmidt <i>et al.</i>, “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” <i>Advances in Materials Science and Engineering</i>, vol. 2017, Art. no. 3981317, 2017, doi: <a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>."},"intvolume":"      2017","author":[{"orcid":"0000-0002-5071-5528","full_name":"Schmidt, Falko","first_name":"Falko","last_name":"Schmidt","id":"35251"},{"last_name":"Landmann","full_name":"Landmann, Marc","first_name":"Marc"},{"last_name":"Rauls","full_name":"Rauls, Eva","first_name":"Eva"},{"last_name":"Argiolas","full_name":"Argiolas, Nicola","first_name":"Nicola"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","id":"458","orcid":"0000-0002-4855-071X"}],"article_type":"original","article_number":"3981317","volume":2017,"type":"journal_article","publication":"Advances in Materials Science and Engineering","quality_controlled":"1","ddc":["530"],"external_id":{"isi":["000394873300001"]},"user_id":"16199","oa":"1","has_accepted_license":"1","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."}],"doi":"10.1155/2017/3981317","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file":[{"date_updated":"2020-08-30T14:37:31Z","relation":"main_file","date_created":"2020-08-28T09:27:19Z","content_type":"application/pdf","file_id":"18538","file_name":"3981317.pdf","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","access_level":"open_access","file_size":985948,"creator":"schindlm","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)"}],"title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory"},{"citation":{"short":"P. Lewandowski, S.M.H. Luk, C.K.P. Chan, P.T. Leung, N.H. Kwong, R. Binder, S. Schumacher, Optics Express 25 (2017).","bibtex":"@article{Lewandowski_Luk_Chan_Leung_Kwong_Binder_Schumacher_2017, title={Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid}, volume={25}, DOI={<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>}, number={2531056}, journal={Optics Express}, author={Lewandowski, Przemyslaw and Luk, Samuel M. H. and Chan, Chris K. P. and Leung, P. T. and Kwong, N. H. and Binder, Rolf and Schumacher, Stefan}, year={2017} }","mla":"Lewandowski, Przemyslaw, et al. “Directional Optical Switching and Transistor Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.” <i>Optics Express</i>, vol. 25, no. 25, 31056, 2017, doi:<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>.","ieee":"P. Lewandowski <i>et al.</i>, “Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid,” <i>Optics Express</i>, vol. 25, no. 25, Art. no. 31056, 2017, doi: <a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>.","chicago":"Lewandowski, Przemyslaw, Samuel M. H. Luk, Chris K. P. Chan, P. T. Leung, N. H. Kwong, Rolf Binder, and Stefan Schumacher. “Directional Optical Switching and Transistor Functionality Using Optical Parametric Oscillation in a Spinor Polariton Fluid.” <i>Optics Express</i> 25, no. 25 (2017). <a href=\"https://doi.org/10.1364/oe.25.031056\">https://doi.org/10.1364/oe.25.031056</a>.","apa":"Lewandowski, P., Luk, S. M. H., Chan, C. K. P., Leung, P. T., Kwong, N. H., Binder, R., &#38; Schumacher, S. (2017). Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid. <i>Optics Express</i>, <i>25</i>(25), Article 31056. <a href=\"https://doi.org/10.1364/oe.25.031056\">https://doi.org/10.1364/oe.25.031056</a>","ama":"Lewandowski P, Luk SMH, Chan CKP, et al. Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid. <i>Optics Express</i>. 2017;25(25). doi:<a href=\"https://doi.org/10.1364/oe.25.031056\">10.1364/oe.25.031056</a>"},"user_id":"16199","publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"title":"Directional optical switching and transistor functionality using optical parametric oscillation in a spinor polariton fluid","author":[{"last_name":"Lewandowski","first_name":"Przemyslaw","full_name":"Lewandowski, Przemyslaw"},{"last_name":"Luk","full_name":"Luk, Samuel M. H.","first_name":"Samuel M. H."},{"last_name":"Chan","first_name":"Chris K. P.","full_name":"Chan, Chris K. P."},{"first_name":"P. T.","full_name":"Leung, P. T.","last_name":"Leung"},{"first_name":"N. H.","full_name":"Kwong, N. 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Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(3). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(3), Article 034401. <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>","mla":"Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 3, 034401, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>.","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 3, Art. no. 034401, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">10.1103/PhysRevMaterials.1.034401</a>.","chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 3 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.034401\">https://doi.org/10.1103/PhysRevMaterials.1.034401</a>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017)."},"department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"publisher":"American Physical Society","related_material":{"record":[{"id":"13410","relation":"other","status":"public"}]},"date_created":"2019-05-29T07:42:33Z","status":"public","year":"2017","publication_identifier":{"issn":["2475-9953"]},"language":[{"iso":"eng"}],"isi":"1","file_date_updated":"2020-08-30T14:36:11Z","_id":"10021","date_updated":"2025-12-05T10:07:07Z","file":[{"relation":"main_file","date_updated":"2020-08-30T14:36:11Z","file_name":"PhysRevMaterials.1.034401.pdf","content_type":"application/pdf","file_id":"18467","date_created":"2020-08-27T19:39:54Z","creator":"schindlm","description":"© 2017 American Physical Society","file_size":708075,"access_level":"open_access","title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory"}],"title":"Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory","has_accepted_license":"1","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."}],"doi":"10.1103/PhysRevMaterials.1.034401","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"68","name":"TRR 142 - Subproject B3"}],"oa":"1","user_id":"16199","external_id":{"isi":["000416562300001"]},"publication":"Physical Review Materials","quality_controlled":"1","ddc":["530"],"type":"journal_article","volume":1,"issue":"3","article_number":"034401"},{"publication":"The Journal of Physical Chemistry C","type":"journal_article","page":"2192-2200","volume":121,"title":"X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"doi":"10.1021/acs.jpcc.6b09935","user_id":"16199","date_created":"2019-09-20T12:14:02Z","funded_apc":"1","language":[{"iso":"eng"}],"year":"2017","publication_identifier":{"issn":["1932-7447","1932-7455"]},"status":"public","_id":"13424","date_updated":"2025-12-05T10:09:30Z","author":[{"first_name":"Hazem","full_name":"Aldahhak, Hazem","id":"26687","last_name":"Aldahhak"},{"last_name":"Paszkiewicz","first_name":"M.","full_name":"Paszkiewicz, M."},{"first_name":"F.","full_name":"Allegretti, F.","last_name":"Allegretti"},{"last_name":"Duncan","full_name":"Duncan, D. 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Casado Aguilar, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” <i>The Journal of Physical Chemistry C</i> 121 (2017): 2192–2200. <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">https://doi.org/10.1021/acs.jpcc.6b09935</a>.","ieee":"H. Aldahhak <i>et al.</i>, “X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization,” <i>The Journal of Physical Chemistry C</i>, vol. 121, pp. 2192–2200, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>.","ama":"Aldahhak H, Paszkiewicz M, Allegretti F, et al. X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. <i>The Journal of Physical Chemistry C</i>. 2017;121:2192-2200. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>","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., &#38; Gerstmann, U. (2017). X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization. <i>The Journal of Physical Chemistry C</i>, <i>121</i>, 2192–2200. <a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">https://doi.org/10.1021/acs.jpcc.6b09935</a>","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.","mla":"Aldahhak, Hazem, et al. “X-Ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization.” <i>The Journal of Physical Chemistry C</i>, vol. 121, 2017, pp. 2192–200, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>.","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={<a href=\"https://doi.org/10.1021/acs.jpcc.6b09935\">10.1021/acs.jpcc.6b09935</a>}, 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} }"},"publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"type":"journal_article","year":"2017","publication_identifier":{"issn":["1936-0851","1936-086X"]},"language":[{"iso":"eng"}],"status":"public","publication":"ACS Nano","date_created":"2019-09-20T12:12:27Z","date_updated":"2025-12-05T10:10:16Z","page":"3383-3391","_id":"13423","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"doi":"10.1021/acsnano.7b00766","title":"On-Surface Site-Selective Cyclization of Corrole Radicals","author":[{"first_name":"Stefano","full_name":"Tebi, Stefano","last_name":"Tebi"},{"last_name":"Paszkiewicz","first_name":"Mateusz","full_name":"Paszkiewicz, Mateusz"},{"last_name":"Aldahhak","full_name":"Aldahhak, Hazem","first_name":"Hazem"},{"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"},{"full_name":"Deimel, Peter S.","first_name":"Peter S.","last_name":"Deimel"},{"full_name":"Aguilar, Pablo Casado","first_name":"Pablo Casado","last_name":"Aguilar"},{"first_name":"Yi-Qi","full_name":"Zhang, Yi-Qi","last_name":"Zhang"},{"last_name":"Papageorgiou","full_name":"Papageorgiou, Anthoula C.","first_name":"Anthoula C."},{"last_name":"Duncan","first_name":"David A.","full_name":"Duncan, David A."},{"first_name":"Johannes V.","full_name":"Barth, Johannes V.","last_name":"Barth"},{"orcid":"0000-0002-2717-5076","id":"468","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"last_name":"Koch","first_name":"Reinhold","full_name":"Koch, Reinhold"},{"orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","first_name":"Uwe","id":"171","last_name":"Gerstmann"},{"full_name":"Rauls, Eva","first_name":"Eva","last_name":"Rauls"},{"last_name":"Klappenberger","full_name":"Klappenberger, Florian","first_name":"Florian"},{"last_name":"Schöfberger","full_name":"Schöfberger, Wolfgang","first_name":"Wolfgang"},{"last_name":"Müllegger","full_name":"Müllegger, Stefan","first_name":"Stefan"}],"department":[{"_id":"15"},{"_id":"295"},{"_id":"170"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"citation":{"ieee":"S. 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Published online 2017:3383-3391. doi:<a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>","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={<a href=\"https://doi.org/10.1021/acsnano.7b00766\">10.1021/acsnano.7b00766</a>}, 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} }","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., &#38; Müllegger, S. (2017). 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P. and Pfnür, H. and Braun, Christian and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2017} }","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).","apa":"Edler, F., Miccoli, I., Stöckmann, J. P., Pfnür, H., Braun, C., Neufeld, S., Sanna, S., Schmidt, W. G., &#38; Tegenkamp, C. (2017). Tuning the conductivity along atomic chains by selective chemisorption. <i>Physical Review B</i>, <i>95</i>(12). <a href=\"https://doi.org/10.1103/physrevb.95.125409\">https://doi.org/10.1103/physrevb.95.125409</a>","ama":"Edler F, Miccoli I, Stöckmann JP, et al. Tuning the conductivity along atomic chains by selective chemisorption. <i>Physical Review B</i>. 2017;95(12). doi:<a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>","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.” <i>Physical Review B</i> 95, no. 12 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.125409\">https://doi.org/10.1103/physrevb.95.125409</a>.","ieee":"F. Edler <i>et al.</i>, “Tuning the conductivity along atomic chains by selective chemisorption,” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.125409\">10.1103/physrevb.95.125409</a>."},"status":"public","type":"journal_article","publication_identifier":{"issn":["2469-9950","2469-9969"]},"year":"2017","language":[{"iso":"eng"}],"funded_apc":"1","publication":"Physical Review B","date_created":"2019-09-20T12:16:39Z","date_updated":"2025-12-05T10:08:17Z","issue":"12","volume":95,"_id":"13426"},{"citation":{"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.” <i>The Journal of Physical Chemistry Letters</i>, 2017, 727–32. <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">https://doi.org/10.1021/acs.jpclett.6b02989</a>.","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,” <i>The Journal of Physical Chemistry Letters</i>, pp. 727–732, 2017, doi: <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">10.1021/acs.jpclett.6b02989</a>.","apa":"Nozaki, D., Lücke, A., &#38; Schmidt, W. G. (2017). Molecular Orbital Rule for Quantum Interference in Weakly Coupled Dimers: Low-Energy Giant Conductivity Switching Induced by Orbital Level Crossing. <i>The Journal of Physical Chemistry Letters</i>, 727–732. <a href=\"https://doi.org/10.1021/acs.jpclett.6b02989\">https://doi.org/10.1021/acs.jpclett.6b02989</a>","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. <i>The Journal of Physical Chemistry Letters</i>. 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Electron paramagnetic resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>. 2017;95(12). doi:<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>","apa":"Rohrmüller, M., Schmidt, W. G., &#38; Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>, <i>95</i>(12). <a href=\"https://doi.org/10.1103/physrevb.95.125310\">https://doi.org/10.1103/physrevb.95.125310</a>","ieee":"M. Rohrmüller, W. G. Schmidt, and U. Gerstmann, “Electron paramagnetic resonance calculations for hydrogenated Si surfaces,” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>.","chicago":"Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i> 95, no. 12 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.125310\">https://doi.org/10.1103/physrevb.95.125310</a>.","bibtex":"@article{Rohrmüller_Schmidt_Gerstmann_2017, title={Electron paramagnetic resonance calculations for hydrogenated Si surfaces}, volume={95}, DOI={<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>}, number={12}, journal={Physical Review B}, author={Rohrmüller, M. and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2017} }","mla":"Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>.","short":"M. Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017)."},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"35"},{"_id":"27"}]},{"article_type":"original","author":[{"last_name":"Friedrich","full_name":"Friedrich, Michael","first_name":"Michael"},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"},{"orcid":"0000-0002-4855-071X","first_name":"Arno","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","id":"458"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"}],"intvolume":"         1","citation":{"chicago":"Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>.","short":"M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).","ieee":"M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” <i>Physical Review Materials</i>, vol. 1, no. 5, Art. no. 054406, 2017, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","mla":"Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional Theory.” <i>Physical Review Materials</i>, vol. 1, no. 5, 054406, American Physical Society, 2017, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>.","apa":"Friedrich, M., Schmidt, W. G., Schindlmayr, A., &#38; Sanna, S. (2017). Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>, <i>1</i>(5), Article 054406. <a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">https://doi.org/10.1103/PhysRevMaterials.1.054406</a>","bibtex":"@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>}, 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} }","ama":"Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory. <i>Physical Review Materials</i>. 2017;1(5). doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.1.054406\">10.1103/PhysRevMaterials.1.054406</a>"},"publication_status":"published","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"27"}],"date_created":"2019-09-20T11:54:25Z","publisher":"American Physical Society","publication_identifier":{"eissn":["2475-9953"]},"year":"2017","language":[{"iso":"eng"}],"status":"public","isi":"1","_id":"13416","file_date_updated":"2020-08-30T14:38:50Z","date_updated":"2025-12-05T10:14:23Z","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","file":[{"creator":"schindlm","description":"© 2017 American Physical Society","file_size":1417182,"access_level":"open_access","title":"Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory","date_updated":"2020-08-30T14:38:50Z","relation":"main_file","file_name":"PhysRevMaterials.1.054406.pdf","file_id":"18468","content_type":"application/pdf","date_created":"2020-08-27T19:43:49Z"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"68","name":"TRR 142 - Subproject B3"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"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."}],"has_accepted_license":"1","doi":"10.1103/PhysRevMaterials.1.054406","oa":"1","user_id":"16199","external_id":{"isi":["000416586100003"]},"ddc":["530"],"quality_controlled":"1","publication":"Physical Review Materials","type":"journal_article","volume":1,"article_number":"054406","issue":"5"},{"user_id":"16199","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"doi":"10.1038/nature21432","title":"Optically excited structural transition in atomic wires on surfaces at the quantum limit","page":"207-211","volume":544,"type":"journal_article","publication":"Nature","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"citation":{"ieee":"T. Frigge <i>et al.</i>, “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” <i>Nature</i>, vol. 544, pp. 207–211, 2017, doi: <a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>.","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.” <i>Nature</i> 544 (2017): 207–11. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>.","ama":"Frigge T, Hafke B, Witte T, et al. Optically excited structural transition in atomic wires on surfaces at the quantum limit. <i>Nature</i>. 2017;544:207-211. doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>","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., &#38; Schmidt, W. G. (2017). Optically excited structural transition in atomic wires on surfaces at the quantum limit. <i>Nature</i>, <i>544</i>, 207–211. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>","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.","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={<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>}, 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} }","mla":"Frigge, T., et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” <i>Nature</i>, vol. 544, 2017, pp. 207–11, doi:<a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>."},"publication_status":"published","intvolume":"       544","author":[{"first_name":"T.","full_name":"Frigge, T.","last_name":"Frigge"},{"first_name":"B.","full_name":"Hafke, B.","last_name":"Hafke"},{"full_name":"Witte, T.","first_name":"T.","last_name":"Witte"},{"last_name":"Krenzer","full_name":"Krenzer, B.","first_name":"B."},{"last_name":"Streubühr","first_name":"C.","full_name":"Streubühr, C."},{"last_name":"Samad Syed","first_name":"A.","full_name":"Samad Syed, A."},{"last_name":"Mikšić Trontl","first_name":"V.","full_name":"Mikšić Trontl, V."},{"last_name":"Avigo","first_name":"I.","full_name":"Avigo, I."},{"full_name":"Zhou, P.","first_name":"P.","last_name":"Zhou"},{"last_name":"Ligges","first_name":"M.","full_name":"Ligges, M."},{"full_name":"von der Linde, D.","first_name":"D.","last_name":"von der Linde"},{"last_name":"Bovensiepen","first_name":"U.","full_name":"Bovensiepen, U."},{"last_name":"Horn-von Hoegen","first_name":"M.","full_name":"Horn-von Hoegen, M."},{"last_name":"Wippermann","first_name":"S.","full_name":"Wippermann, S."},{"first_name":"A.","full_name":"Lücke, A.","last_name":"Lücke"},{"last_name":"Sanna","first_name":"S.","full_name":"Sanna, S."},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","id":"171","orcid":"0000-0002-4476-223X"},{"last_name":"Schmidt","id":"468","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076"}],"date_updated":"2025-12-05T10:12:52Z","_id":"13419","publication_identifier":{"issn":["0028-0836","1476-4687"]},"year":"2017","language":[{"iso":"eng"}],"status":"public","date_created":"2019-09-20T12:01:03Z","funded_apc":"1"},{"language":[{"iso":"eng"}],"publication_identifier":{"issn":["2469-9950","2469-9969"]},"type":"journal_article","year":"2017","status":"public","date_created":"2019-09-20T12:04:03Z","publication":"Physical Review B","funded_apc":"1","issue":"15","date_updated":"2025-12-05T10:11:42Z","_id":"13421","volume":95,"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"66","name":"TRR 142 - Subproject B1"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"doi":"10.1103/physrevb.95.155310","intvolume":"        95","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","author":[{"last_name":"Landmann","full_name":"Landmann, M.","first_name":"M."},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"},{"_id":"429"}],"citation":{"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,” <i>Physical Review B</i>, vol. 95, no. 15, 2017, doi: <a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>.","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.” <i>Physical Review B</i> 95, no. 15 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>.","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. <i>Physical Review B</i>. 2017;95(15). doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>","apa":"Landmann, M., Rauls, E., &#38; 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. <i>Physical Review B</i>, <i>95</i>(15). <a href=\"https://doi.org/10.1103/physrevb.95.155310\">https://doi.org/10.1103/physrevb.95.155310</a>","short":"M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).","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={<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>}, number={15}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}, year={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.” <i>Physical Review B</i>, vol. 95, no. 15, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.155310\">10.1103/physrevb.95.155310</a>."},"publication_status":"published","user_id":"16199"},{"title":"Si(775)-Au atomic chains: Geometry, optical properties, and spin order","author":[{"full_name":"Braun, Christian","first_name":"Christian","last_name":"Braun","id":"28675","orcid":"0000-0002-3224-2683"},{"last_name":"Hogan","first_name":"Conor","full_name":"Hogan, Conor"},{"last_name":"Chandola","first_name":"Sandhya","full_name":"Chandola, Sandhya"},{"last_name":"Esser","full_name":"Esser, Norbert","first_name":"Norbert"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468","orcid":"0000-0002-2717-5076"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"intvolume":"         1","doi":"10.1103/physrevmaterials.1.055002","citation":{"apa":"Braun, C., Hogan, C., Chandola, S., Esser, N., Sanna, S., &#38; Schmidt, W. G. (2017). Si(775)-Au atomic chains: Geometry, optical properties, and spin order. <i>Physical Review Materials</i>, <i>1</i>(5). <a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">https://doi.org/10.1103/physrevmaterials.1.055002</a>","ama":"Braun C, Hogan C, Chandola S, Esser N, Sanna S, Schmidt WG. Si(775)-Au atomic chains: Geometry, optical properties, and spin order. <i>Physical Review Materials</i>. 2017;1(5). doi:<a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>","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.” <i>Physical Review Materials</i> 1, no. 5 (2017). <a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">https://doi.org/10.1103/physrevmaterials.1.055002</a>.","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,” <i>Physical Review Materials</i>, vol. 1, no. 5, 2017, doi: <a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>.","mla":"Braun, Christian, et al. “Si(775)-Au Atomic Chains: Geometry, Optical Properties, and Spin Order.” <i>Physical Review Materials</i>, vol. 1, no. 5, 2017, doi:<a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>.","bibtex":"@article{Braun_Hogan_Chandola_Esser_Sanna_Schmidt_2017, title={Si(775)-Au atomic chains: Geometry, optical properties, and spin order}, volume={1}, DOI={<a href=\"https://doi.org/10.1103/physrevmaterials.1.055002\">10.1103/physrevmaterials.1.055002</a>}, 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} }","short":"C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, W.G. Schmidt, Physical Review Materials 1 (2017)."},"user_id":"16199","publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication":"Physical Review Materials","date_created":"2019-09-20T11:48:15Z","funded_apc":"1","year":"2017","type":"journal_article","publication_identifier":{"issn":["2475-9953"]},"language":[{"iso":"eng"}],"status":"public","_id":"13415","volume":1,"date_updated":"2025-12-05T10:14:46Z","issue":"5"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"305"},{"_id":"2"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"citation":{"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,” <i>Journal of Computational Chemistry</i>, pp. 1752–1761, 2017, doi: <a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>.","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.” <i>Journal of Computational Chemistry</i>, 2017, 1752–61. <a href=\"https://doi.org/10.1002/jcc.24798\">https://doi.org/10.1002/jcc.24798</a>.","short":"M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. 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[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. <i>Journal of Computational Chemistry</i>, 1752–1761. <a href=\"https://doi.org/10.1002/jcc.24798\">https://doi.org/10.1002/jcc.24798</a>","mla":"Witte, Matthias, et al. “[Cu6(NGuaS)6]2+ and Its Oxidized and Reduced Derivatives: Confining Electrons on a Torus.” <i>Journal of Computational Chemistry</i>, 2017, pp. 1752–61, doi:<a href=\"https://doi.org/10.1002/jcc.24798\">10.1002/jcc.24798</a>."},"user_id":"16199","publication_status":"published","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"doi":"10.1002/jcc.24798","title":"[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus","author":[{"last_name":"Witte","full_name":"Witte, Matthias","first_name":"Matthias"},{"first_name":"Martin","full_name":"Rohrmüller, Martin","last_name":"Rohrmüller"},{"orcid":"0000-0002-4476-223X","id":"171","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"last_name":"Henkel","first_name":"Gerald","full_name":"Henkel, Gerald"},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"last_name":"Herres-Pawlis","first_name":"Sonja","full_name":"Herres-Pawlis, Sonja"}],"date_updated":"2025-12-05T10:11:02Z","_id":"13422","page":"1752-1761","year":"2017","type":"journal_article","publication_identifier":{"issn":["0192-8651"]},"language":[{"iso":"eng"}],"status":"public","publication":"Journal of Computational Chemistry","date_created":"2019-09-20T12:05:10Z","funded_apc":"1"}]