--- _id: '13429' author: - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: https://orcid.org/0000-0002-2134-3075 - first_name: Sergej full_name: Neufeld, Sergej id: '23261' last_name: Neufeld - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: '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' 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} }' 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.' 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.' 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.' short: 'A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.' date_created: 2019-09-20T12:22:27Z date_updated: 2023-04-21T11:37:48Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '429' - _id: '35' doi: 10.1088/1361-648x/ab295c intvolume: ' 31' language: - iso: eng main_file_link: - open_access: '1' oa: '1' page: '385401' project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' - _id: '53' name: 'TRR 142: TRR 142' - _id: '55' name: 'TRR 142 - B: TRR 142 - Project Area B' - _id: '69' name: 'TRR 142 - B4: TRR 142 - Subproject B4' publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published status: public title: Oxygen and potassium vacancies in KTP calculated from first principles type: journal_article user_id: '171' volume: 31 year: '2019' ... --- _id: '13418' article_number: '413001' author: - first_name: Simone full_name: Sanna, Simone last_name: Sanna - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: 'Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. 2017. doi:10.1088/1361-648x/aa818d' apa: 'Sanna, S., & Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic perspective. Journal of Physics: Condensed Matter. https://doi.org/10.1088/1361-648x/aa818d' bibtex: '@article{Sanna_Schmidt_2017, title={LiNbO3 surfaces from a microscopic perspective}, DOI={10.1088/1361-648x/aa818d}, number={413001}, journal={Journal of Physics: Condensed Matter}, author={Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }' chicago: 'Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 2017. https://doi.org/10.1088/1361-648x/aa818d.' ieee: 'S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, 2017.' mla: 'Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” Journal of Physics: Condensed Matter, 413001, 2017, doi:10.1088/1361-648x/aa818d.' short: 'S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).' date_created: 2019-09-20T11:59:09Z date_updated: 2022-01-06T06:51:35Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1088/1361-648x/aa818d funded_apc: '1' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published status: public title: LiNbO3 surfaces from a microscopic perspective type: journal_article user_id: '16199' year: '2017' ... --- _id: '13803' article_number: '465901' author: - first_name: P full_name: Giannozzi, P last_name: Giannozzi - first_name: O full_name: Andreussi, O last_name: Andreussi - first_name: T full_name: Brumme, T last_name: Brumme - first_name: O full_name: Bunau, O last_name: Bunau - first_name: M full_name: Buongiorno Nardelli, M last_name: Buongiorno Nardelli - first_name: M full_name: Calandra, M last_name: Calandra - first_name: R full_name: Car, R last_name: Car - first_name: C full_name: Cavazzoni, C last_name: Cavazzoni - first_name: D full_name: Ceresoli, D last_name: Ceresoli - first_name: M full_name: Cococcioni, M last_name: Cococcioni - first_name: N full_name: Colonna, N last_name: Colonna - first_name: I full_name: Carnimeo, I last_name: Carnimeo - first_name: A full_name: Dal Corso, A last_name: Dal Corso - first_name: S full_name: de Gironcoli, S last_name: de Gironcoli - first_name: P full_name: Delugas, P last_name: Delugas - first_name: R A full_name: DiStasio, R A last_name: DiStasio - first_name: A full_name: Ferretti, A last_name: Ferretti - first_name: A full_name: Floris, A last_name: Floris - first_name: G full_name: Fratesi, G last_name: Fratesi - first_name: G full_name: Fugallo, G last_name: Fugallo - first_name: R full_name: Gebauer, R last_name: Gebauer - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann - first_name: F full_name: Giustino, F last_name: Giustino - first_name: T full_name: Gorni, T last_name: Gorni - first_name: J full_name: Jia, J last_name: Jia - first_name: M full_name: Kawamura, M last_name: Kawamura - first_name: H-Y full_name: Ko, H-Y last_name: Ko - first_name: A full_name: Kokalj, A last_name: Kokalj - first_name: E full_name: Küçükbenli, E last_name: Küçükbenli - first_name: M full_name: Lazzeri, M last_name: Lazzeri - first_name: M full_name: Marsili, M last_name: Marsili - first_name: N full_name: Marzari, N last_name: Marzari - first_name: F full_name: Mauri, F last_name: Mauri - first_name: N L full_name: Nguyen, N L last_name: Nguyen - first_name: H-V full_name: Nguyen, H-V last_name: Nguyen - first_name: A full_name: Otero-de-la-Roza, A last_name: Otero-de-la-Roza - first_name: L full_name: Paulatto, L last_name: Paulatto - first_name: S full_name: Poncé, S last_name: Poncé - first_name: D full_name: Rocca, D last_name: Rocca - first_name: R full_name: Sabatini, R last_name: Sabatini - first_name: B full_name: Santra, B last_name: Santra - first_name: M full_name: Schlipf, M last_name: Schlipf - first_name: A P full_name: Seitsonen, A P last_name: Seitsonen - first_name: A full_name: Smogunov, A last_name: Smogunov - first_name: I full_name: Timrov, I last_name: Timrov - first_name: T full_name: Thonhauser, T last_name: Thonhauser - first_name: P full_name: Umari, P last_name: Umari - first_name: N full_name: Vast, N last_name: Vast - first_name: X full_name: Wu, X last_name: Wu - first_name: S full_name: Baroni, S last_name: Baroni citation: ama: 'Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter. 2017;29(46). doi:10.1088/1361-648x/aa8f79' apa: 'Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., … Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter, 29(46). https://doi.org/10.1088/1361-648x/aa8f79' bibtex: '@article{Giannozzi_Andreussi_Brumme_Bunau_Buongiorno Nardelli_Calandra_Car_Cavazzoni_Ceresoli_Cococcioni_et al._2017, title={Advanced capabilities for materials modelling with Quantum ESPRESSO}, volume={29}, DOI={10.1088/1361-648x/aa8f79}, number={46465901}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi, P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra, M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and et al.}, year={2017} }' chicago: 'Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter 29, no. 46 (2017). https://doi.org/10.1088/1361-648x/aa8f79.' ieee: 'P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29, no. 46, 2017.' mla: 'Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” Journal of Physics: Condensed Matter, vol. 29, no. 46, 465901, 2017, doi:10.1088/1361-648x/aa8f79.' short: 'P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics: Condensed Matter 29 (2017).' date_created: 2019-10-11T10:45:17Z date_updated: 2022-01-06T06:51:45Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1088/1361-648x/aa8f79 funded_apc: '1' intvolume: ' 29' issue: '46' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published status: public title: Advanced capabilities for materials modelling with Quantum ESPRESSO type: journal_article user_id: '16199' volume: 29 year: '2017' ... --- _id: '13922' article_number: '445501' author: - first_name: Hong full_name: Liu, Hong last_name: Liu - first_name: Dirk Florian full_name: Heinze, Dirk Florian id: '10904' last_name: Heinze - first_name: Huynh full_name: Thanh Duc, Huynh last_name: Thanh Duc - first_name: Stefan full_name: Schumacher, Stefan id: '27271' last_name: Schumacher orcid: 0000-0003-4042-4951 - first_name: Torsten full_name: Meier, Torsten id: '344' last_name: Meier orcid: 0000-0001-8864-2072 citation: 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' 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} }' 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.' 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.' 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.' short: 'H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).' date_created: 2019-10-18T08:55:01Z date_updated: 2023-03-26T21:11:50Z department: - _id: '15' - _id: '170' - _id: '293' - _id: '297' - _id: '230' doi: 10.1088/0953-8984/27/44/445501 funded_apc: '1' intvolume: ' 27' issue: '44' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published status: public title: Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling type: journal_article user_id: '49063' volume: 27 year: '2015' ... --- _id: '22946' abstract: - lang: eng 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 $\text{mod}(2n+m,3)$ . article_number: '445501' author: - first_name: Hong full_name: Liu, Hong last_name: Liu - first_name: Dirk Florian full_name: Heinze, Dirk Florian id: '10904' last_name: Heinze - first_name: Huynh full_name: Thanh Duc, Huynh last_name: Thanh Duc - first_name: Stefan full_name: Schumacher, Stefan id: '27271' last_name: Schumacher orcid: 0000-0003-4042-4951 - first_name: Torsten full_name: Meier, Torsten id: '344' last_name: Meier orcid: 0000-0001-8864-2072 citation: 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' 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} }' 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.' 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.' 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.' short: 'H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).' date_created: 2021-08-06T08:49:10Z date_updated: 2023-04-16T21:25:28Z department: - _id: '15' - _id: '170' - _id: '293' - _id: '297' - _id: '230' doi: 10.1088/0953-8984/27/44/445501 intvolume: ' 27' issue: '44' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published status: public title: Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling type: journal_article user_id: '49063' volume: 27 year: '2015' ... --- _id: '13511' article_number: '253201' author: - first_name: M full_name: Landmann, M last_name: Landmann - first_name: T full_name: Köhler, T last_name: Köhler - first_name: E full_name: Rauls, E last_name: Rauls - first_name: T full_name: Frauenheim, T last_name: Frauenheim - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: 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' 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} }' 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.' 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.' 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.' short: 'M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter 26 (2014).' date_created: 2019-09-30T13:31:47Z date_updated: 2022-01-06T06:51:37Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1088/0953-8984/26/25/253201 intvolume: ' 26' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published status: public title: The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides type: journal_article user_id: '16199' volume: 26 year: '2014' ... --- _id: '7260' article_number: '325304' author: - first_name: D J full_name: Carrad, D J last_name: Carrad - first_name: A M full_name: Burke, A M last_name: Burke - first_name: P J full_name: Reece, P J last_name: Reece - first_name: R W full_name: Lyttleton, R W last_name: Lyttleton - first_name: D E J full_name: Waddington, D E J last_name: Waddington - first_name: A full_name: Rai, A last_name: Rai - first_name: Dirk full_name: Reuter, Dirk id: '37763' last_name: Reuter - first_name: A D full_name: Wieck, A D last_name: Wieck - first_name: A P full_name: Micolich, A P last_name: Micolich citation: 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' 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' 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} }' 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.' 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.' 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.' 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).' date_created: 2019-01-30T12:57:16Z date_updated: 2022-01-06T07:03:31Z department: - _id: '15' - _id: '230' doi: 10.1088/0953-8984/25/32/325304 intvolume: ' 25' issue: '32' language: - iso: eng publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published publisher: IOP Publishing status: public title: The effect of (NH4)2Sxpassivation on the (311)A GaAs surface and its use in AlGaAs/GaAs heterostructure devices type: journal_article user_id: '42514' volume: 25 year: '2013' ... --- _id: '4111' abstract: - lang: eng 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 \x180.3% for a grain size of \x1830 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." article_number: 115401 (9 pp.) article_type: original author: - first_name: Thomas full_name: Riedl, Thomas id: '36950' last_name: Riedl - first_name: A full_name: Kirchner, A last_name: Kirchner - first_name: K full_name: Eymann, K last_name: Eymann - first_name: A full_name: Shariq, A last_name: Shariq - first_name: R full_name: Schlesiger, R last_name: Schlesiger - first_name: G full_name: Schmitz, G last_name: Schmitz - first_name: M full_name: Ruhnow, M last_name: Ruhnow - first_name: B full_name: Kieback, B last_name: Kieback citation: 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' 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' 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} }' 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.' 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.' 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.' short: 'T. Riedl, A. Kirchner, K. Eymann, A. Shariq, R. Schlesiger, G. Schmitz, M. Ruhnow, B. Kieback, Journal of Physics: Condensed Matter 25 (2013).' date_created: 2018-08-23T13:18:34Z date_updated: 2022-01-06T07:00:18Z ddc: - '530' department: - _id: '15' - _id: '286' doi: 10.1088/0953-8984/25/11/115401 file: - access_level: closed content_type: application/pdf creator: hclaudia date_created: 2018-08-23T13:21:21Z date_updated: 2018-08-23T13:21:21Z file_id: '4112' file_name: Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu-Ag alloys.pdf file_size: 1116530 relation: main_file success: 1 file_date_updated: 2018-08-23T13:21:21Z has_accepted_license: '1' intvolume: ' 25' issue: '11' language: - iso: eng publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published publisher: IOP Publishing status: public title: Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys type: journal_article user_id: '55706' volume: 25 year: '2013' ... --- _id: '7325' article_number: '165801' author: - first_name: J full_name: Schuster, J last_name: Schuster - first_name: T Y full_name: Kim, T Y last_name: Kim - first_name: E full_name: Batke, E last_name: Batke - first_name: Dirk full_name: Reuter, Dirk id: '37763' last_name: Reuter - first_name: A D full_name: Wieck, A D last_name: Wieck citation: 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' 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} }' 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.' 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.' 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.' short: 'J. Schuster, T.Y. Kim, E. Batke, D. Reuter, A.D. Wieck, Journal of Physics: Condensed Matter 24 (2012).' date_created: 2019-01-31T10:53:35Z date_updated: 2022-01-06T07:03:35Z department: - _id: '15' - _id: '230' doi: 10.1088/0953-8984/24/16/165801 intvolume: ' 24' issue: '16' language: - iso: eng publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published publisher: IOP Publishing status: public title: Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures type: journal_article user_id: '42514' volume: 24 year: '2012' ... --- _id: '13545' article_number: '195503' author: - first_name: M full_name: Landmann, M last_name: Landmann - first_name: E full_name: Rauls, E last_name: Rauls - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: 'Landmann M, Rauls E, Schmidt WG. 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' 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} }' 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.' 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.' short: 'M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012).' date_created: 2019-09-30T14:51:40Z date_updated: 2022-01-06T06:51:38Z department: - _id: '15' - _id: '170' - _id: '295' doi: 10.1088/0953-8984/24/19/195503 intvolume: ' 24' language: - iso: eng project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing publication: 'Journal of Physics: Condensed Matter' publication_identifier: issn: - 0953-8984 - 1361-648X publication_status: published status: public title: The electronic structure and optical response of rutile, anatase and brookite TiO2 type: journal_article user_id: '16199' volume: 24 year: '2012' ...