[{"user_id":"171","volume":31,"status":"public","date_created":"2019-09-20T12:22:27Z","author":[{"first_name":"Adriana","orcid":"https://orcid.org/0000-0002-2134-3075","full_name":"Bocchini, Adriana","last_name":"Bocchini","id":"58349"},{"last_name":"Neufeld","id":"23261","first_name":"Sergej","full_name":"Neufeld, Sergej"},{"last_name":"Gerstmann","id":"171","first_name":"Uwe","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X"},{"last_name":"Schmidt","id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"publication":"Journal of Physics: Condensed Matter","_id":"13429","intvolume":" 31","citation":{"short":"A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.","ieee":"A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” Journal of Physics: Condensed Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.","ama":"Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter. 2019;31:385401. doi:10.1088/1361-648x/ab295c","apa":"Bocchini, A., Neufeld, S., Gerstmann, U., & Schmidt, W. G. (2019). Oxygen and potassium vacancies in KTP calculated from first principles. Journal of Physics: Condensed Matter, 31, 385401. https://doi.org/10.1088/1361-648x/ab295c","chicago":"Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal of Physics: Condensed Matter 31 (2019): 385401. https://doi.org/10.1088/1361-648x/ab295c.","mla":"Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal of Physics: Condensed Matter, vol. 31, 2019, p. 385401, doi:10.1088/1361-648x/ab295c.","bibtex":"@article{Bocchini_Neufeld_Gerstmann_Schmidt_2019, title={Oxygen and potassium vacancies in KTP calculated from first principles}, volume={31}, DOI={10.1088/1361-648x/ab295c}, journal={Journal of Physics: Condensed Matter}, author={Bocchini, Adriana and Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2019}, pages={385401} }"},"type":"journal_article","year":"2019","page":"385401","main_file_link":[{"open_access":"1"}],"title":"Oxygen and potassium vacancies in KTP calculated from first principles","publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"}],"doi":"10.1088/1361-648x/ab295c","oa":"1","date_updated":"2023-04-21T11:37:48Z","language":[{"iso":"eng"}]},{"language":[{"iso":"eng"}],"year":"2017","type":"journal_article","citation":{"short":"S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).","ieee":"S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, 2017.","chicago":"Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 2017. https://doi.org/10.1088/1361-648x/aa818d.","apa":"Sanna, S., & Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. https://doi.org/10.1088/1361-648x/aa818d","ama":"Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. 2017. doi:10.1088/1361-648x/aa818d","mla":"Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 413001, 2017, doi:10.1088/1361-648x/aa818d.","bibtex":"@article{Sanna_Schmidt_2017, title={LiNbO3 surfaces from a microscopic perspective}, DOI={10.1088/1361-648x/aa818d}, number={413001}, journal={Journal of Physics: Condensed Matter}, author={Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }"},"funded_apc":"1","doi":"10.1088/1361-648x/aa818d","article_number":"413001","_id":"13418","date_updated":"2022-01-06T06:51:35Z","date_created":"2019-09-20T11:59:09Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","publication":"Journal of Physics: Condensed Matter","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"}],"author":[{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"}],"user_id":"16199","title":"LiNbO3 surfaces from a microscopic perspective"},{"funded_apc":"1","citation":{"bibtex":"@article{Giannozzi_Andreussi_Brumme_Bunau_Buongiorno Nardelli_Calandra_Car_Cavazzoni_Ceresoli_Cococcioni_et al._2017, title={Advanced capabilities for materials modelling with Quantum ESPRESSO}, volume={29}, DOI={10.1088/1361-648x/aa8f79}, number={46465901}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi, P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra, M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and et al.}, year={2017} }","mla":"Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter, vol. 29, no. 46, 465901, 2017, doi:10.1088/1361-648x/aa8f79.","ama":"Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter. 2017;29(46). doi:10.1088/1361-648x/aa8f79","apa":"Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., … Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46). https://doi.org/10.1088/1361-648x/aa8f79","chicago":"Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter 29, no. 46 (2017). https://doi.org/10.1088/1361-648x/aa8f79.","ieee":"P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29, no. 46, 2017.","short":"P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017)."},"year":"2017","type":"journal_article","_id":"13803","intvolume":" 29","issue":"46","article_number":"465901","publication":"Journal of Physics: Condensed Matter","author":[{"last_name":"Giannozzi","first_name":"P","full_name":"Giannozzi, P"},{"last_name":"Andreussi","first_name":"O","full_name":"Andreussi, O"},{"last_name":"Brumme","full_name":"Brumme, T","first_name":"T"},{"last_name":"Bunau","first_name":"O","full_name":"Bunau, O"},{"last_name":"Buongiorno Nardelli","full_name":"Buongiorno Nardelli, M","first_name":"M"},{"last_name":"Calandra","first_name":"M","full_name":"Calandra, M"},{"last_name":"Car","first_name":"R","full_name":"Car, R"},{"full_name":"Cavazzoni, C","first_name":"C","last_name":"Cavazzoni"},{"last_name":"Ceresoli","first_name":"D","full_name":"Ceresoli, D"},{"first_name":"M","full_name":"Cococcioni, M","last_name":"Cococcioni"},{"last_name":"Colonna","first_name":"N","full_name":"Colonna, N"},{"first_name":"I","full_name":"Carnimeo, I","last_name":"Carnimeo"},{"last_name":"Dal Corso","first_name":"A","full_name":"Dal Corso, A"},{"first_name":"S","full_name":"de Gironcoli, S","last_name":"de Gironcoli"},{"last_name":"Delugas","full_name":"Delugas, P","first_name":"P"},{"last_name":"DiStasio","first_name":"R A","full_name":"DiStasio, R A"},{"last_name":"Ferretti","full_name":"Ferretti, A","first_name":"A"},{"full_name":"Floris, A","first_name":"A","last_name":"Floris"},{"last_name":"Fratesi","first_name":"G","full_name":"Fratesi, G"},{"last_name":"Fugallo","full_name":"Fugallo, G","first_name":"G"},{"first_name":"R","full_name":"Gebauer, R","last_name":"Gebauer"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","id":"171","last_name":"Gerstmann"},{"last_name":"Giustino","first_name":"F","full_name":"Giustino, F"},{"first_name":"T","full_name":"Gorni, T","last_name":"Gorni"},{"last_name":"Jia","first_name":"J","full_name":"Jia, J"},{"last_name":"Kawamura","full_name":"Kawamura, M","first_name":"M"},{"first_name":"H-Y","full_name":"Ko, H-Y","last_name":"Ko"},{"last_name":"Kokalj","full_name":"Kokalj, A","first_name":"A"},{"last_name":"Küçükbenli","full_name":"Küçükbenli, E","first_name":"E"},{"first_name":"M","full_name":"Lazzeri, M","last_name":"Lazzeri"},{"first_name":"M","full_name":"Marsili, M","last_name":"Marsili"},{"last_name":"Marzari","first_name":"N","full_name":"Marzari, N"},{"last_name":"Mauri","full_name":"Mauri, F","first_name":"F"},{"last_name":"Nguyen","full_name":"Nguyen, N L","first_name":"N L"},{"first_name":"H-V","full_name":"Nguyen, H-V","last_name":"Nguyen"},{"last_name":"Otero-de-la-Roza","full_name":"Otero-de-la-Roza, A","first_name":"A"},{"full_name":"Paulatto, L","first_name":"L","last_name":"Paulatto"},{"first_name":"S","full_name":"Poncé, S","last_name":"Poncé"},{"full_name":"Rocca, D","first_name":"D","last_name":"Rocca"},{"full_name":"Sabatini, R","first_name":"R","last_name":"Sabatini"},{"last_name":"Santra","full_name":"Santra, B","first_name":"B"},{"last_name":"Schlipf","first_name":"M","full_name":"Schlipf, M"},{"last_name":"Seitsonen","first_name":"A P","full_name":"Seitsonen, A P"},{"last_name":"Smogunov","full_name":"Smogunov, A","first_name":"A"},{"first_name":"I","full_name":"Timrov, I","last_name":"Timrov"},{"last_name":"Thonhauser","first_name":"T","full_name":"Thonhauser, T"},{"last_name":"Umari","first_name":"P","full_name":"Umari, P"},{"full_name":"Vast, N","first_name":"N","last_name":"Vast"},{"last_name":"Wu","first_name":"X","full_name":"Wu, X"},{"last_name":"Baroni","first_name":"S","full_name":"Baroni, S"}],"date_created":"2019-10-11T10:45:17Z","status":"public","volume":29,"user_id":"16199","language":[{"iso":"eng"}],"date_updated":"2022-01-06T06:51:45Z","doi":"10.1088/1361-648x/aa8f79","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","title":"Advanced capabilities for materials modelling with Quantum ESPRESSO"},{"volume":27,"status":"public","date_created":"2019-10-18T08:55:01Z","author":[{"last_name":"Liu","full_name":"Liu, Hong","first_name":"Hong"},{"full_name":"Heinze, Dirk Florian","first_name":"Dirk Florian","id":"10904","last_name":"Heinze"},{"last_name":"Thanh Duc","full_name":"Thanh Duc, Huynh","first_name":"Huynh"},{"first_name":"Stefan","full_name":"Schumacher, Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","id":"27271"},{"last_name":"Meier","id":"344","first_name":"Torsten","orcid":"0000-0001-8864-2072","full_name":"Meier, Torsten"}],"publication":"Journal of Physics: Condensed Matter","user_id":"49063","citation":{"ieee":"H. Liu, D. F. Heinze, H. Thanh Duc, S. Schumacher, and T. Meier, “Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling,” Journal of Physics: Condensed Matter, vol. 27, no. 44, Art. no. 445501, 2015, doi: 10.1088/0953-8984/27/44/445501.","short":"H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).","bibtex":"@article{Liu_Heinze_Thanh Duc_Schumacher_Meier_2015, title={Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling}, volume={27}, DOI={10.1088/0953-8984/27/44/445501}, number={44445501}, journal={Journal of Physics: Condensed Matter}, author={Liu, Hong and Heinze, Dirk Florian and Thanh Duc, Huynh and Schumacher, Stefan and Meier, Torsten}, year={2015} }","mla":"Liu, Hong, et al. “Curvature Effects in the Band Structure of Carbon Nanotubes Including Spin–Orbit Coupling.” Journal of Physics: Condensed Matter, vol. 27, no. 44, 445501, 2015, doi:10.1088/0953-8984/27/44/445501.","ama":"Liu H, Heinze DF, Thanh Duc H, Schumacher S, Meier T. Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling. Journal of Physics: Condensed Matter. 2015;27(44). doi:10.1088/0953-8984/27/44/445501","apa":"Liu, H., Heinze, D. F., Thanh Duc, H., Schumacher, S., & Meier, T. (2015). Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling. Journal of Physics: Condensed Matter, 27(44), Article 445501. https://doi.org/10.1088/0953-8984/27/44/445501","chicago":"Liu, Hong, Dirk Florian Heinze, Huynh Thanh Duc, Stefan Schumacher, and Torsten Meier. “Curvature Effects in the Band Structure of Carbon Nanotubes Including Spin–Orbit Coupling.” Journal of Physics: Condensed Matter 27, no. 44 (2015). https://doi.org/10.1088/0953-8984/27/44/445501."},"type":"journal_article","year":"2015","funded_apc":"1","article_number":"445501","issue":"44","intvolume":" 27","_id":"13922","publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","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"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"297"},{"_id":"230"}],"title":"Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling","language":[{"iso":"eng"}],"doi":"10.1088/0953-8984/27/44/445501","date_updated":"2023-03-26T21:11:50Z"},{"volume":27,"date_created":"2021-08-06T08:49:10Z","status":"public","publication":"Journal of Physics: Condensed Matter","author":[{"last_name":"Liu","first_name":"Hong","full_name":"Liu, Hong"},{"last_name":"Heinze","id":"10904","first_name":"Dirk Florian","full_name":"Heinze, Dirk Florian"},{"last_name":"Thanh Duc","full_name":"Thanh Duc, Huynh","first_name":"Huynh"},{"orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","first_name":"Stefan","id":"27271","last_name":"Schumacher"},{"orcid":"0000-0001-8864-2072","full_name":"Meier, Torsten","first_name":"Torsten","id":"344","last_name":"Meier"}],"user_id":"49063","abstract":[{"text":"The Kane–Mele model was previously used to describe effective spin–orbit couplings (SOCs) in graphene. Here we extend this model and also incorporate curvature effects to analyze the combined influence of SOC and curvature on the band structure of carbon nanotubes (CNTs). The extended model then reproduces the chirality-dependent asymmetric electron-hole splitting for semiconducting CNTs and in the band structure for metallic CNTs shows an opening of the band gap and a change of the Fermi wave vector with spin. For chiral semiconducting CNTs with large chiral angle we show that the spin-splitting configuration of bands near the Fermi energy depends on the value of $\\text{mod}(2n+m,3)$ .","lang":"eng"}],"year":"2015","type":"journal_article","citation":{"bibtex":"@article{Liu_Heinze_Thanh Duc_Schumacher_Meier_2015, title={Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling}, volume={27}, DOI={10.1088/0953-8984/27/44/445501}, number={44445501}, journal={Journal of Physics: Condensed Matter}, author={Liu, Hong and Heinze, Dirk Florian and Thanh Duc, Huynh and Schumacher, Stefan and Meier, Torsten}, year={2015} }","mla":"Liu, Hong, et al. “Curvature Effects in the Band Structure of Carbon Nanotubes Including Spin–Orbit Coupling.” Journal of Physics: Condensed Matter, vol. 27, no. 44, 445501, 2015, doi:10.1088/0953-8984/27/44/445501.","chicago":"Liu, Hong, Dirk Florian Heinze, Huynh Thanh Duc, Stefan Schumacher, and Torsten Meier. “Curvature Effects in the Band Structure of Carbon Nanotubes Including Spin–Orbit Coupling.” Journal of Physics: Condensed Matter 27, no. 44 (2015). https://doi.org/10.1088/0953-8984/27/44/445501.","apa":"Liu, H., Heinze, D. F., Thanh Duc, H., Schumacher, S., & Meier, T. (2015). Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling. Journal of Physics: Condensed Matter, 27(44), Article 445501. https://doi.org/10.1088/0953-8984/27/44/445501","ama":"Liu H, Heinze DF, Thanh Duc H, Schumacher S, Meier T. Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling. Journal of Physics: Condensed Matter. 2015;27(44). doi:10.1088/0953-8984/27/44/445501","ieee":"H. Liu, D. F. Heinze, H. Thanh Duc, S. Schumacher, and T. Meier, “Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling,” Journal of Physics: Condensed Matter, vol. 27, no. 44, Art. no. 445501, 2015, doi: 10.1088/0953-8984/27/44/445501.","short":"H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015)."},"article_number":"445501","issue":"44","_id":"22946","intvolume":" 27","publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","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"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"297"},{"_id":"230"}],"title":"Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling","language":[{"iso":"eng"}],"doi":"10.1088/0953-8984/27/44/445501","date_updated":"2023-04-16T21:25:28Z"},{"title":"The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides","user_id":"16199","publication_identifier":{"issn":["0953-8984","1361-648X"]},"volume":26,"publication_status":"published","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2019-09-30T13:31:47Z","status":"public","publication":"Journal of Physics: Condensed Matter","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"}],"author":[{"last_name":"Landmann","first_name":"M","full_name":"Landmann, M"},{"last_name":"Köhler","full_name":"Köhler, T","first_name":"T"},{"full_name":"Rauls, E","first_name":"E","last_name":"Rauls"},{"first_name":"T","full_name":"Frauenheim, T","last_name":"Frauenheim"},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"}],"doi":"10.1088/0953-8984/26/25/253201","article_number":"253201","_id":"13511","intvolume":" 26","date_updated":"2022-01-06T06:51:37Z","citation":{"chicago":"Landmann, M, T Köhler, E Rauls, T Frauenheim, and Wolf Gero Schmidt. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” Journal of Physics: Condensed Matter 26 (2014). https://doi.org/10.1088/0953-8984/26/25/253201.","ama":"Landmann M, Köhler T, Rauls E, Frauenheim T, Schmidt WG. The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. Journal of Physics: Condensed Matter. 2014;26. doi:10.1088/0953-8984/26/25/253201","apa":"Landmann, M., Köhler, T., Rauls, E., Frauenheim, T., & Schmidt, W. G. (2014). The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. Journal of Physics: Condensed Matter, 26. https://doi.org/10.1088/0953-8984/26/25/253201","mla":"Landmann, M., et al. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” Journal of Physics: Condensed Matter, vol. 26, 253201, 2014, doi:10.1088/0953-8984/26/25/253201.","bibtex":"@article{Landmann_Köhler_Rauls_Frauenheim_Schmidt_2014, title={The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides}, volume={26}, DOI={10.1088/0953-8984/26/25/253201}, number={253201}, journal={Journal of Physics: Condensed Matter}, author={Landmann, M and Köhler, T and Rauls, E and Frauenheim, T and Schmidt, Wolf Gero}, year={2014} }","short":"M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter 26 (2014).","ieee":"M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides,” Journal of Physics: Condensed Matter, vol. 26, 2014."},"year":"2014","type":"journal_article","language":[{"iso":"eng"}]},{"author":[{"last_name":"Carrad","full_name":"Carrad, D J","first_name":"D J"},{"first_name":"A M","full_name":"Burke, A M","last_name":"Burke"},{"first_name":"P J","full_name":"Reece, P J","last_name":"Reece"},{"last_name":"Lyttleton","full_name":"Lyttleton, R W","first_name":"R W"},{"full_name":"Waddington, D E J","first_name":"D E J","last_name":"Waddington"},{"full_name":"Rai, A","first_name":"A","last_name":"Rai"},{"full_name":"Reuter, Dirk","first_name":"Dirk","id":"37763","last_name":"Reuter"},{"last_name":"Wieck","full_name":"Wieck, A D","first_name":"A D"},{"last_name":"Micolich","full_name":"Micolich, A P","first_name":"A P"}],"publisher":"IOP Publishing","publication":"Journal of Physics: Condensed Matter","status":"public","date_created":"2019-01-30T12:57:16Z","volume":25,"user_id":"42514","type":"journal_article","citation":{"apa":"Carrad, D. J., Burke, A. M., Reece, P. J., Lyttleton, R. W., Waddington, D. E. J., Rai, A., … Micolich, A. P. (2013). The effect of (NH4)2Sxpassivation on the (311)A GaAs surface and its use in AlGaAs/GaAs heterostructure devices. Journal of Physics: Condensed Matter, 25(32). https://doi.org/10.1088/0953-8984/25/32/325304","ama":"Carrad DJ, Burke AM, Reece PJ, et al. The effect of (NH4)2Sxpassivation on the (311)A GaAs surface and its use in AlGaAs/GaAs heterostructure devices. Journal of Physics: Condensed Matter. 2013;25(32). doi:10.1088/0953-8984/25/32/325304","chicago":"Carrad, D J, A M Burke, P J Reece, R W Lyttleton, D E J Waddington, A Rai, Dirk Reuter, A D Wieck, and A P Micolich. “The Effect of (NH4)2Sxpassivation on the (311)A GaAs Surface and Its Use in AlGaAs/GaAs Heterostructure Devices.” Journal of Physics: Condensed Matter 25, no. 32 (2013). https://doi.org/10.1088/0953-8984/25/32/325304.","mla":"Carrad, D. J., et al. “The Effect of (NH4)2Sxpassivation on the (311)A GaAs Surface and Its Use in AlGaAs/GaAs Heterostructure Devices.” Journal of Physics: Condensed Matter, vol. 25, no. 32, 325304, IOP Publishing, 2013, doi:10.1088/0953-8984/25/32/325304.","bibtex":"@article{Carrad_Burke_Reece_Lyttleton_Waddington_Rai_Reuter_Wieck_Micolich_2013, title={The effect of (NH4)2Sxpassivation on the (311)A GaAs surface and its use in AlGaAs/GaAs heterostructure devices}, volume={25}, DOI={10.1088/0953-8984/25/32/325304}, number={32325304}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Carrad, D J and Burke, A M and Reece, P J and Lyttleton, R W and Waddington, D E J and Rai, A and Reuter, Dirk and Wieck, A D and Micolich, A P}, year={2013} }","short":"D.J. Carrad, A.M. Burke, P.J. Reece, R.W. Lyttleton, D.E.J. Waddington, A. Rai, D. Reuter, A.D. Wieck, A.P. Micolich, Journal of Physics: Condensed Matter 25 (2013).","ieee":"D. J. Carrad et al., “The effect of (NH4)2Sxpassivation on the (311)A GaAs surface and its use in AlGaAs/GaAs heterostructure devices,” Journal of Physics: Condensed Matter, vol. 25, no. 32, 2013."},"year":"2013","_id":"7260","intvolume":" 25","issue":"32","article_number":"325304","department":[{"_id":"15"},{"_id":"230"}],"publication_status":"published","publication_identifier":{"issn":["0953-8984","1361-648X"]},"title":"The effect of (NH4)2Sxpassivation on the (311)A GaAs surface and its use in AlGaAs/GaAs heterostructure devices","language":[{"iso":"eng"}],"date_updated":"2022-01-06T07:03:31Z","doi":"10.1088/0953-8984/25/32/325304"},{"title":"Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys","department":[{"_id":"15"},{"_id":"286"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","date_updated":"2022-01-06T07:00:18Z","doi":"10.1088/0953-8984/25/11/115401","language":[{"iso":"eng"}],"article_type":"original","abstract":[{"text":"In this article we study the elemental distribution and solute solubility in nanocrystalline alloys of immiscible components near restricted equilibrium for the case of the binary Cu–Ag system. As predicted from thermodynamic considerations, a grain boundary segregated monophase alloy is observed in the annealed mechanically alloyed state for low Ag content by using atom probe tomography. From the detected Ag solute grain boundary enrichment the\r\nsegregation free enthalpy is estimated to range between -25 and -49 kJ mol^-1 following the McLean equation, in agreement with values reported for coarse-grained Cu–Ag. The extension of the alloying range is described by a two-domain thermodynamic model that considers the excess free volume in the grain boundaries and the strain in the strain interior on the basis of the universal equation of state at negative pressure. To access the grain boundary volumetric strain experimentally, a method based on a combination of density measurements and microscopical quantification of closed pore areas is presented. Moreover, we apply x-ray diffraction line broadening analysis to determine the local strain amplitude, which yields a root-mean-square microstrain of \u00180.3% for a grain size of \u001830 nm. It is shown that the grain boundary free volume represents the major origin for the global solubility enhancement in\r\nnanocrystalline Cu–Ag at 503 K.","lang":"eng"}],"ddc":["530"],"user_id":"55706","publisher":"IOP Publishing","author":[{"full_name":"Riedl, Thomas","first_name":"Thomas","id":"36950","last_name":"Riedl"},{"full_name":"Kirchner, A","first_name":"A","last_name":"Kirchner"},{"last_name":"Eymann","full_name":"Eymann, K","first_name":"K"},{"first_name":"A","full_name":"Shariq, A","last_name":"Shariq"},{"last_name":"Schlesiger","full_name":"Schlesiger, R","first_name":"R"},{"last_name":"Schmitz","first_name":"G","full_name":"Schmitz, G"},{"last_name":"Ruhnow","first_name":"M","full_name":"Ruhnow, M"},{"full_name":"Kieback, B","first_name":"B","last_name":"Kieback"}],"file_date_updated":"2018-08-23T13:21:21Z","publication":"Journal of Physics: Condensed Matter","file":[{"content_type":"application/pdf","date_updated":"2018-08-23T13:21:21Z","relation":"main_file","success":1,"file_size":1116530,"file_id":"4112","creator":"hclaudia","access_level":"closed","file_name":"Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu-Ag alloys.pdf","date_created":"2018-08-23T13:21:21Z"}],"volume":25,"status":"public","has_accepted_license":"1","date_created":"2018-08-23T13:18:34Z","_id":"4111","intvolume":" 25","article_number":"115401 (9 pp.)","issue":"11","citation":{"chicago":"Riedl, Thomas, A Kirchner, K Eymann, A Shariq, R Schlesiger, G Schmitz, M Ruhnow, and B Kieback. “Elemental Distribution, Solute Solubility and Defect Free Volume in Nanocrystalline Restricted-Equilibrium Cu–Ag Alloys.” Journal of Physics: Condensed Matter 25, no. 11 (2013). https://doi.org/10.1088/0953-8984/25/11/115401.","apa":"Riedl, T., Kirchner, A., Eymann, K., Shariq, A., Schlesiger, R., Schmitz, G., … Kieback, B. (2013). Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys. Journal of Physics: Condensed Matter, 25(11). https://doi.org/10.1088/0953-8984/25/11/115401","ama":"Riedl T, Kirchner A, Eymann K, et al. Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys. Journal of Physics: Condensed Matter. 2013;25(11). doi:10.1088/0953-8984/25/11/115401","mla":"Riedl, Thomas, et al. “Elemental Distribution, Solute Solubility and Defect Free Volume in Nanocrystalline Restricted-Equilibrium Cu–Ag Alloys.” Journal of Physics: Condensed Matter, vol. 25, no. 11, 115401 (9 pp.), IOP Publishing, 2013, doi:10.1088/0953-8984/25/11/115401.","bibtex":"@article{Riedl_Kirchner_Eymann_Shariq_Schlesiger_Schmitz_Ruhnow_Kieback_2013, title={Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys}, volume={25}, DOI={10.1088/0953-8984/25/11/115401}, number={11115401 (9 pp.)}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Riedl, Thomas and Kirchner, A and Eymann, K and Shariq, A and Schlesiger, R and Schmitz, G and Ruhnow, M and Kieback, B}, year={2013} }","short":"T. Riedl, A. Kirchner, K. Eymann, A. Shariq, R. Schlesiger, G. Schmitz, M. Ruhnow, B. Kieback, Journal of Physics: Condensed Matter 25 (2013).","ieee":"T. Riedl et al., “Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys,” Journal of Physics: Condensed Matter, vol. 25, no. 11, 2013."},"year":"2013","type":"journal_article"},{"user_id":"42514","publication":"Journal of Physics: Condensed Matter","publisher":"IOP Publishing","author":[{"last_name":"Schuster","first_name":"J","full_name":"Schuster, J"},{"full_name":"Kim, T Y","first_name":"T Y","last_name":"Kim"},{"last_name":"Batke","full_name":"Batke, E","first_name":"E"},{"first_name":"Dirk","full_name":"Reuter, Dirk","last_name":"Reuter","id":"37763"},{"last_name":"Wieck","full_name":"Wieck, A D","first_name":"A D"}],"date_created":"2019-01-31T10:53:35Z","status":"public","volume":24,"_id":"7325","intvolume":" 24","issue":"16","article_number":"165801","citation":{"ieee":"J. Schuster, T. Y. Kim, E. Batke, D. Reuter, and A. D. Wieck, “Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures,” Journal of Physics: Condensed Matter, vol. 24, no. 16, 2012.","short":"J. Schuster, T.Y. Kim, E. Batke, D. Reuter, A.D. Wieck, Journal of Physics: Condensed Matter 24 (2012).","bibtex":"@article{Schuster_Kim_Batke_Reuter_Wieck_2012, title={Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures}, volume={24}, DOI={10.1088/0953-8984/24/16/165801}, number={16165801}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Schuster, J and Kim, T Y and Batke, E and Reuter, Dirk and Wieck, A D}, year={2012} }","mla":"Schuster, J., et al. “Photoluminescence Lineshape Features of Carbon δ-Doped GaAs Heterostructures.” Journal of Physics: Condensed Matter, vol. 24, no. 16, 165801, IOP Publishing, 2012, doi:10.1088/0953-8984/24/16/165801.","chicago":"Schuster, J, T Y Kim, E Batke, Dirk Reuter, and A D Wieck. “Photoluminescence Lineshape Features of Carbon δ-Doped GaAs Heterostructures.” Journal of Physics: Condensed Matter 24, no. 16 (2012). https://doi.org/10.1088/0953-8984/24/16/165801.","ama":"Schuster J, Kim TY, Batke E, Reuter D, Wieck AD. Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures. Journal of Physics: Condensed Matter. 2012;24(16). doi:10.1088/0953-8984/24/16/165801","apa":"Schuster, J., Kim, T. Y., Batke, E., Reuter, D., & Wieck, A. D. (2012). Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures. Journal of Physics: Condensed Matter, 24(16). https://doi.org/10.1088/0953-8984/24/16/165801"},"year":"2012","type":"journal_article","title":"Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures","department":[{"_id":"15"},{"_id":"230"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","date_updated":"2022-01-06T07:03:35Z","doi":"10.1088/0953-8984/24/16/165801","language":[{"iso":"eng"}]},{"author":[{"full_name":"Landmann, M","first_name":"M","last_name":"Landmann"},{"first_name":"E","full_name":"Rauls, E","last_name":"Rauls"},{"orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"}],"publication":"Journal of Physics: Condensed Matter","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"}],"publication_status":"published","volume":24,"publication_identifier":{"issn":["0953-8984","1361-648X"]},"status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2019-09-30T14:51:40Z","title":"The electronic structure and optical response of rutile, anatase and brookite TiO2","user_id":"16199","type":"journal_article","citation":{"mla":"Landmann, M., et al. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” Journal of Physics: Condensed Matter, vol. 24, 195503, 2012, doi:10.1088/0953-8984/24/19/195503.","bibtex":"@article{Landmann_Rauls_Schmidt_2012, title={The electronic structure and optical response of rutile, anatase and brookite TiO2}, volume={24}, DOI={10.1088/0953-8984/24/19/195503}, number={195503}, journal={Journal of Physics: Condensed Matter}, author={Landmann, M and Rauls, E and Schmidt, Wolf Gero}, year={2012} }","ama":"Landmann M, Rauls E, Schmidt WG. The electronic structure and optical response of rutile, anatase and brookite TiO2. Journal of Physics: Condensed Matter. 2012;24. doi:10.1088/0953-8984/24/19/195503","apa":"Landmann, M., Rauls, E., & Schmidt, W. G. (2012). The electronic structure and optical response of rutile, anatase and brookite TiO2. Journal of Physics: Condensed Matter, 24. https://doi.org/10.1088/0953-8984/24/19/195503","chicago":"Landmann, M, E Rauls, and Wolf Gero Schmidt. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” Journal of Physics: Condensed Matter 24 (2012). https://doi.org/10.1088/0953-8984/24/19/195503.","ieee":"M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical response of rutile, anatase and brookite TiO2,” Journal of Physics: Condensed Matter, vol. 24, 2012.","short":"M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012)."},"year":"2012","language":[{"iso":"eng"}],"_id":"13545","date_updated":"2022-01-06T06:51:38Z","intvolume":" 24","article_number":"195503","doi":"10.1088/0953-8984/24/19/195503"}]