[{"volume":37,"user_id":"16199","_id":"60581","publisher":"IOP Publishing","status":"public","project":[{"_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"}],"citation":{"chicago":"Ruiz Alvarado, Isaac Azahel, Christian Dreßler, and Wolf Gero Schmidt. “Band Alignment at InP/TiO<sub>2</sub> Interfaces from Density-Functional Theory.” <i>Journal of Physics: Condensed Matter</i> 37, no. 7 (2024). <a href=\"https://doi.org/10.1088/1361-648x/ad9725\">https://doi.org/10.1088/1361-648x/ad9725</a>.","short":"I.A. Ruiz Alvarado, C. Dreßler, W.G. Schmidt, Journal of Physics: Condensed Matter 37 (2024).","apa":"Ruiz Alvarado, I. A., Dreßler, C., &#38; Schmidt, W. G. (2024). Band alignment at InP/TiO<sub>2</sub> interfaces from density-functional theory. <i>Journal of Physics: Condensed Matter</i>, <i>37</i>(7), Article 075001. <a href=\"https://doi.org/10.1088/1361-648x/ad9725\">https://doi.org/10.1088/1361-648x/ad9725</a>","ieee":"I. A. Ruiz Alvarado, C. Dreßler, and W. G. Schmidt, “Band alignment at InP/TiO<sub>2</sub> interfaces from density-functional theory,” <i>Journal of Physics: Condensed Matter</i>, vol. 37, no. 7, Art. no. 075001, 2024, doi: <a href=\"https://doi.org/10.1088/1361-648x/ad9725\">10.1088/1361-648x/ad9725</a>.","ama":"Ruiz Alvarado IA, Dreßler C, Schmidt WG. Band alignment at InP/TiO<sub>2</sub> interfaces from density-functional theory. <i>Journal of Physics: Condensed Matter</i>. 2024;37(7). doi:<a href=\"https://doi.org/10.1088/1361-648x/ad9725\">10.1088/1361-648x/ad9725</a>","bibtex":"@article{Ruiz Alvarado_Dreßler_Schmidt_2024, title={Band alignment at InP/TiO<sub>2</sub> interfaces from density-functional theory}, volume={37}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/ad9725\">10.1088/1361-648x/ad9725</a>}, number={7075001}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Ruiz Alvarado, Isaac Azahel and Dreßler, Christian and Schmidt, Wolf Gero}, year={2024} }","mla":"Ruiz Alvarado, Isaac Azahel, et al. “Band Alignment at InP/TiO<sub>2</sub> Interfaces from Density-Functional Theory.” <i>Journal of Physics: Condensed Matter</i>, vol. 37, no. 7, 075001, IOP Publishing, 2024, doi:<a href=\"https://doi.org/10.1088/1361-648x/ad9725\">10.1088/1361-648x/ad9725</a>."},"doi":"10.1088/1361-648x/ad9725","language":[{"iso":"eng"}],"article_number":"075001","intvolume":"        37","date_updated":"2025-12-05T13:35:44Z","publication_status":"published","publication_identifier":{"issn":["0953-8984","1361-648X"]},"author":[{"id":"79462","last_name":"Ruiz Alvarado","first_name":"Isaac Azahel","orcid":"0000-0002-4710-1170","full_name":"Ruiz Alvarado, Isaac Azahel"},{"full_name":"Dreßler, Christian","last_name":"Dreßler","first_name":"Christian"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"}],"title":"Band alignment at InP/TiO<sub>2</sub> interfaces from density-functional theory","year":"2024","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"27"},{"_id":"35"}],"type":"journal_article","date_created":"2025-07-09T13:40:51Z","abstract":[{"lang":"eng","text":"<jats:title>Abstract</jats:title>\r\n               <jats:p>The natural band alignments between indium phosphide and the main dioxides of titanium, i.e. rutile, anatase, and brookite as well as amorphous titania are calculated from the branch-point energies of the respective materials. Irrespective of the titania polymorph considered, type-I band alignment is predicted. This may change, however, in dependence on the microscopic interface structure: supercell calculations for amorphous titania grown on P-rich InP(001) surfaces result in a titania conduction band that nearly aligns with that of InP. Depending on the interface specifics, both type-I band and type-II band alignments are observed in the simulations. This agrees with recent experimental findings.</jats:p>"}],"publication":"Journal of Physics: Condensed Matter","issue":"7"},{"date_created":"2019-09-20T12:22:27Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"}],"type":"journal_article","publication":"Journal of Physics: Condensed Matter","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1"}],"doi":"10.1088/1361-648x/ab295c","author":[{"first_name":"Adriana","last_name":"Bocchini","orcid":"https://orcid.org/0000-0002-2134-3075","full_name":"Bocchini, Adriana","id":"58349"},{"id":"23261","full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej"},{"id":"171","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"year":"2019","title":"Oxygen and potassium vacancies in KTP calculated from first principles","intvolume":"        31","publication_status":"published","date_updated":"2023-04-21T11:37:48Z","oa":"1","citation":{"apa":"Bocchini, A., Neufeld, S., Gerstmann, U., &#38; Schmidt, W. G. (2019). Oxygen and potassium vacancies in KTP calculated from first principles. <i>Journal of Physics: Condensed Matter</i>, <i>31</i>, 385401. <a href=\"https://doi.org/10.1088/1361-648x/ab295c\">https://doi.org/10.1088/1361-648x/ab295c</a>","ieee":"A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium vacancies in KTP calculated from first principles,” <i>Journal of Physics: Condensed Matter</i>, vol. 31, p. 385401, 2019, doi: <a href=\"https://doi.org/10.1088/1361-648x/ab295c\">10.1088/1361-648x/ab295c</a>.","short":"A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.","chicago":"Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” <i>Journal of Physics: Condensed Matter</i> 31 (2019): 385401. <a href=\"https://doi.org/10.1088/1361-648x/ab295c\">https://doi.org/10.1088/1361-648x/ab295c</a>.","mla":"Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” <i>Journal of Physics: Condensed Matter</i>, vol. 31, 2019, p. 385401, doi:<a href=\"https://doi.org/10.1088/1361-648x/ab295c\">10.1088/1361-648x/ab295c</a>.","ama":"Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. <i>Journal of Physics: Condensed Matter</i>. 2019;31:385401. doi:<a href=\"https://doi.org/10.1088/1361-648x/ab295c\">10.1088/1361-648x/ab295c</a>","bibtex":"@article{Bocchini_Neufeld_Gerstmann_Schmidt_2019, title={Oxygen and potassium vacancies in KTP calculated from first principles}, volume={31}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/ab295c\">10.1088/1361-648x/ab295c</a>}, journal={Journal of Physics: Condensed Matter}, author={Bocchini, Adriana and Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2019}, pages={385401} }"},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_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"}],"_id":"13429","page":"385401","volume":31,"user_id":"171","status":"public"},{"date_created":"2019-09-20T11:59:09Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication":"Journal of Physics: Condensed Matter","citation":{"short":"S. Sanna, W.G. Schmidt, Journal of Physics: Condensed Matter (2017).","chicago":"Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” <i>Journal of Physics: Condensed Matter</i>, 2017. <a href=\"https://doi.org/10.1088/1361-648x/aa818d\">https://doi.org/10.1088/1361-648x/aa818d</a>.","ieee":"S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” <i>Journal of Physics: Condensed Matter</i>, Art. no. 413001, 2017, doi: <a href=\"https://doi.org/10.1088/1361-648x/aa818d\">10.1088/1361-648x/aa818d</a>.","apa":"Sanna, S., &#38; Schmidt, W. G. (2017). LiNbO3 surfaces from a microscopic perspective. <i>Journal of Physics: Condensed Matter</i>, Article 413001. <a href=\"https://doi.org/10.1088/1361-648x/aa818d\">https://doi.org/10.1088/1361-648x/aa818d</a>","bibtex":"@article{Sanna_Schmidt_2017, title={LiNbO3 surfaces from a microscopic perspective}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/aa818d\">10.1088/1361-648x/aa818d</a>}, number={413001}, journal={Journal of Physics: Condensed Matter}, author={Sanna, Simone and Schmidt, Wolf Gero}, year={2017} }","ama":"Sanna S, Schmidt WG. LiNbO3 surfaces from a microscopic perspective. <i>Journal of Physics: Condensed Matter</i>. Published online 2017. doi:<a href=\"https://doi.org/10.1088/1361-648x/aa818d\">10.1088/1361-648x/aa818d</a>","mla":"Sanna, Simone, and Wolf Gero Schmidt. “LiNbO3 Surfaces from a Microscopic Perspective.” <i>Journal of Physics: Condensed Matter</i>, 413001, 2017, doi:<a href=\"https://doi.org/10.1088/1361-648x/aa818d\">10.1088/1361-648x/aa818d</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"article_number":"413001","_id":"13418","funded_apc":"1","language":[{"iso":"eng"}],"doi":"10.1088/1361-648x/aa818d","user_id":"16199","year":"2017","title":"LiNbO3 surfaces from a microscopic perspective","status":"public","author":[{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"date_updated":"2025-12-05T10:13:16Z","publication_status":"published"},{"user_id":"16199","volume":29,"_id":"13803","funded_apc":"1","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"mla":"Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 46, 465901, 2017, doi:<a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">10.1088/1361-648x/aa8f79</a>.","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={<a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">10.1088/1361-648x/aa8f79</a>}, 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} }","ama":"Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. <i>Journal of Physics: Condensed Matter</i>. 2017;29(46). doi:<a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">10.1088/1361-648x/aa8f79</a>","ieee":"P. Giannozzi <i>et al.</i>, “Advanced capabilities for materials modelling with Quantum ESPRESSO,” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 46, Art. no. 465901, 2017, doi: <a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">10.1088/1361-648x/aa8f79</a>.","apa":"Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A., Ferretti, A., Floris, A., Fratesi, G., … Baroni, S. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. <i>Journal of Physics: Condensed Matter</i>, <i>29</i>(46), Article 465901. <a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">https://doi.org/10.1088/1361-648x/aa8f79</a>","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.” <i>Journal of Physics: Condensed Matter</i> 29, no. 46 (2017). <a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">https://doi.org/10.1088/1361-648x/aa8f79</a>.","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)."},"doi":"10.1088/1361-648x/aa8f79","article_number":"465901","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-16T07:55:01Z","intvolume":"        29","title":"Advanced capabilities for materials modelling with Quantum ESPRESSO","year":"2017","publication_identifier":{"issn":["0953-8984","1361-648X"]},"author":[{"full_name":"Giannozzi, P","last_name":"Giannozzi","first_name":"P"},{"first_name":"O","last_name":"Andreussi","full_name":"Andreussi, O"},{"first_name":"T","last_name":"Brumme","full_name":"Brumme, T"},{"full_name":"Bunau, O","first_name":"O","last_name":"Bunau"},{"full_name":"Buongiorno Nardelli, M","last_name":"Buongiorno Nardelli","first_name":"M"},{"last_name":"Calandra","first_name":"M","full_name":"Calandra, M"},{"last_name":"Car","first_name":"R","full_name":"Car, R"},{"first_name":"C","last_name":"Cavazzoni","full_name":"Cavazzoni, C"},{"full_name":"Ceresoli, D","last_name":"Ceresoli","first_name":"D"},{"full_name":"Cococcioni, M","last_name":"Cococcioni","first_name":"M"},{"last_name":"Colonna","first_name":"N","full_name":"Colonna, N"},{"last_name":"Carnimeo","first_name":"I","full_name":"Carnimeo, I"},{"last_name":"Dal Corso","first_name":"A","full_name":"Dal Corso, A"},{"full_name":"de Gironcoli, S","last_name":"de Gironcoli","first_name":"S"},{"first_name":"P","last_name":"Delugas","full_name":"Delugas, P"},{"full_name":"DiStasio, R A","first_name":"R A","last_name":"DiStasio"},{"first_name":"A","last_name":"Ferretti","full_name":"Ferretti, A"},{"first_name":"A","last_name":"Floris","full_name":"Floris, A"},{"first_name":"G","last_name":"Fratesi","full_name":"Fratesi, G"},{"full_name":"Fugallo, G","first_name":"G","last_name":"Fugallo"},{"last_name":"Gebauer","first_name":"R","full_name":"Gebauer, R"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","first_name":"Uwe","orcid":"0000-0002-4476-223X"},{"full_name":"Giustino, F","first_name":"F","last_name":"Giustino"},{"last_name":"Gorni","first_name":"T","full_name":"Gorni, T"},{"first_name":"J","last_name":"Jia","full_name":"Jia, J"},{"full_name":"Kawamura, M","last_name":"Kawamura","first_name":"M"},{"first_name":"H-Y","last_name":"Ko","full_name":"Ko, H-Y"},{"first_name":"A","last_name":"Kokalj","full_name":"Kokalj, A"},{"full_name":"Küçükbenli, E","last_name":"Küçükbenli","first_name":"E"},{"full_name":"Lazzeri, M","first_name":"M","last_name":"Lazzeri"},{"first_name":"M","last_name":"Marsili","full_name":"Marsili, M"},{"last_name":"Marzari","first_name":"N","full_name":"Marzari, N"},{"full_name":"Mauri, F","last_name":"Mauri","first_name":"F"},{"full_name":"Nguyen, N L","first_name":"N L","last_name":"Nguyen"},{"last_name":"Nguyen","first_name":"H-V","full_name":"Nguyen, H-V"},{"first_name":"A","last_name":"Otero-de-la-Roza","full_name":"Otero-de-la-Roza, A"},{"first_name":"L","last_name":"Paulatto","full_name":"Paulatto, L"},{"full_name":"Poncé, S","last_name":"Poncé","first_name":"S"},{"first_name":"D","last_name":"Rocca","full_name":"Rocca, D"},{"full_name":"Sabatini, R","first_name":"R","last_name":"Sabatini"},{"full_name":"Santra, B","first_name":"B","last_name":"Santra"},{"full_name":"Schlipf, M","first_name":"M","last_name":"Schlipf"},{"full_name":"Seitsonen, A P","first_name":"A P","last_name":"Seitsonen"},{"last_name":"Smogunov","first_name":"A","full_name":"Smogunov, A"},{"full_name":"Timrov, I","first_name":"I","last_name":"Timrov"},{"first_name":"T","last_name":"Thonhauser","full_name":"Thonhauser, T"},{"first_name":"P","last_name":"Umari","full_name":"Umari, P"},{"full_name":"Vast, N","last_name":"Vast","first_name":"N"},{"first_name":"X","last_name":"Wu","full_name":"Wu, X"},{"full_name":"Baroni, S","first_name":"S","last_name":"Baroni"}],"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-10-11T10:45:17Z","publication":"Journal of Physics: Condensed Matter","issue":"46"},{"pmid":"1","doi":"10.1088/1361-648x/aa6b2a","language":[{"iso":"eng"}],"article_number":"215702","intvolume":"        29","article_type":"original","date_updated":"2025-12-16T11:07:33Z","publication_status":"published","author":[{"last_name":"Riefer","first_name":"Arthur","full_name":"Riefer, Arthur"},{"full_name":"Weber, Nils","last_name":"Weber","first_name":"Nils"},{"first_name":"Johannes","last_name":"Mund","full_name":"Mund, Johannes"},{"full_name":"Yakovlev, Dmitri R.","first_name":"Dmitri R.","last_name":"Yakovlev"},{"last_name":"Bayer","first_name":"Manfred","full_name":"Bayer, Manfred"},{"id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","first_name":"Arno","last_name":"Schindlmayr"},{"id":"20798","first_name":"Cedrik","last_name":"Meier","orcid":"https://orcid.org/0000-0002-3787-3572","full_name":"Meier, Cedrik"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468"}],"publication_identifier":{"issn":["0953-8984"],"eissn":["1361-648X"]},"title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","year":"2017","department":[{"_id":"287"},{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"429"},{"_id":"27"}],"type":"journal_article","date_created":"2019-02-04T13:46:58Z","file":[{"file_name":"Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf","file_size":2551657,"access_level":"closed","relation":"main_file","date_updated":"2020-08-30T14:34:08Z","file_id":"18574","content_type":"application/pdf","title":"Zn–VI quasiparticle gaps and optical spectra from many-body calculations","creator":"schindlm","date_created":"2020-08-28T14:01:15Z","description":"© 2017 IOP Publishing Ltd"}],"abstract":[{"text":"The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the G0W0 (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn–VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe–Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO.","lang":"eng"}],"publication":"Journal of Physics: Condensed Matter","issue":"21","volume":29,"ddc":["530"],"user_id":"16199","publisher":"IOP Publishing","_id":"7481","has_accepted_license":"1","status":"public","external_id":{"pmid":["28374685"],"isi":["000400093100001"]},"project":[{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B1","_id":"66"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"quality_controlled":"1","citation":{"apa":"Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr, A., Meier, C., &#38; Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical spectra from many-body calculations. <i>Journal of Physics: Condensed Matter</i>, <i>29</i>(21), Article 215702. <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">https://doi.org/10.1088/1361-648x/aa6b2a</a>","ieee":"A. Riefer <i>et al.</i>, “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 21, Art. no. 215702, 2017, doi: <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>.","chicago":"Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” <i>Journal of Physics: Condensed Matter</i> 29, no. 21 (2017). <a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">https://doi.org/10.1088/1361-648x/aa6b2a</a>.","short":"A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).","mla":"Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from Many-Body Calculations.” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 21, 215702, IOP Publishing, 2017, doi:<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>.","ama":"Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra from many-body calculations. <i>Journal of Physics: Condensed Matter</i>. 2017;29(21). doi:<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>","bibtex":"@article{Riefer_Weber_Mund_Yakovlev_Bayer_Schindlmayr_Meier_Schmidt_2017, title={Zn–VI quasiparticle gaps and optical spectra from many-body calculations}, volume={29}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/aa6b2a\">10.1088/1361-648x/aa6b2a</a>}, number={21215702}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Riefer, Arthur and Weber, Nils and Mund, Johannes and Yakovlev, Dmitri R. and Bayer, Manfred and Schindlmayr, Arno and Meier, Cedrik and Schmidt, Wolf Gero}, year={2017} }"},"isi":"1","file_date_updated":"2020-08-30T14:34:08Z"},{"publication":"Journal of Physics: Condensed Matter","issue":"38","abstract":[{"lang":"eng","text":"The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional perturbation theory in order to obtain the complete phonon dispersion of the material. The phonon density of states of the ferroelectric (paraelectric) phase shows two (one) distinct band gaps separating the high-frequency (~800 cm−1) optical branches from the continuum of acoustic and lower optical phonon states. This result leads to specific heat capacites in close agreement with experimental measurements in the range 0–350 K and a Debye temperature of 574 K. The calculated zero-point renormalization of the electronic Kohn–Sham eigenvalues reveals a strong dependence on the phonon wave vectors, especially near Γ. Integrated over all phonon modes, our results indicate a vibrational correction of the electronic band gap of 0.41 eV at 0 K, which is in excellent agreement with the extrapolated temperature-dependent measurements."}],"file":[{"creator":"schindlm","description":"© 2015 IOP Publishing Ltd","date_created":"2020-08-28T14:24:23Z","date_updated":"2020-08-30T14:46:56Z","relation":"main_file","file_size":1793430,"access_level":"closed","file_name":"Friedrich_2015_J._Phys. _Condens._Matter_27_385402.pdf","title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","content_type":"application/pdf","file_id":"18578"}],"date_created":"2019-05-29T08:41:18Z","type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","year":"2015","publication_identifier":{"eissn":["1361-648X"],"issn":["0953-8984"]},"author":[{"full_name":"Friedrich, Michael","first_name":"Michael","last_name":"Friedrich"},{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"last_name":"Sanna","first_name":"Simone","full_name":"Sanna, Simone"},{"id":"468","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"},{"orcid":"0000-0002-4855-071X","first_name":"Arno","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno","id":"458"}],"date_updated":"2025-12-05T10:00:42Z","publication_status":"published","intvolume":"        27","article_type":"original","article_number":"385402","language":[{"iso":"eng"}],"pmid":"1","doi":"10.1088/0953-8984/27/38/385402","file_date_updated":"2020-08-30T14:46:56Z","citation":{"chicago":"Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” <i>Journal of Physics: Condensed Matter</i> 27, no. 38 (2015). <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">https://doi.org/10.1088/0953-8984/27/38/385402</a>.","short":"M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).","apa":"Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. <i>Journal of Physics: Condensed Matter</i>, <i>27</i>(38), Article 385402. <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">https://doi.org/10.1088/0953-8984/27/38/385402</a>","ieee":"M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, Art. no. 385402, 2015, doi: <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>.","ama":"Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. <i>Journal of Physics: Condensed Matter</i>. 2015;27(38). doi:<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>","bibtex":"@article{Friedrich_Riefer_Sanna_Schmidt_Schindlmayr_2015, title={Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory}, volume={27}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>}, number={38385402}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Friedrich, Michael and Riefer, Arthur and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2015} }","mla":"Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>."},"isi":"1","quality_controlled":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"external_id":{"isi":["000362549700004"],"pmid":["26337951"]},"status":"public","has_accepted_license":"1","publisher":"IOP Publishing","_id":"10030","ddc":["530"],"user_id":"16199","volume":27},{"status":"public","volume":27,"user_id":"16199","_id":"22946","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"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,” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 44, Art. no. 445501, 2015, doi: <a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>.","apa":"Liu, H., Heinze, D. F., Thanh Duc, H., Schumacher, S., &#38; Meier, T. (2015). Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling. <i>Journal of Physics: Condensed Matter</i>, <i>27</i>(44), Article 445501. <a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">https://doi.org/10.1088/0953-8984/27/44/445501</a>","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.” <i>Journal of Physics: Condensed Matter</i> 27, no. 44 (2015). <a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">https://doi.org/10.1088/0953-8984/27/44/445501</a>.","short":"H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).","mla":"Liu, Hong, et al. “Curvature Effects in the Band Structure of Carbon Nanotubes Including Spin–Orbit Coupling.” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 44, 445501, 2015, doi:<a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>.","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={<a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>}, 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} }","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. <i>Journal of Physics: Condensed Matter</i>. 2015;27(44). doi:<a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>"},"intvolume":"        27","publication_status":"published","date_updated":"2025-12-05T14:48:46Z","author":[{"full_name":"Liu, Hong","first_name":"Hong","last_name":"Liu"},{"id":"10904","full_name":"Heinze, Dirk Florian","last_name":"Heinze","first_name":"Dirk Florian"},{"last_name":"Thanh Duc","first_name":"Huynh","full_name":"Thanh Duc, Huynh"},{"id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"},{"full_name":"Meier, Torsten","orcid":"0000-0001-8864-2072","first_name":"Torsten","last_name":"Meier","id":"344"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"year":"2015","title":"Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling","doi":"10.1088/0953-8984/27/44/445501","language":[{"iso":"eng"}],"article_number":"445501","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 $\\text{mod}(2n+m,3)$ ."}],"publication":"Journal of Physics: Condensed Matter","issue":"44","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","date_created":"2021-08-06T08:49:10Z"},{"date_created":"2019-10-18T08:55:01Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","issue":"44","publication":"Journal of Physics: Condensed Matter","language":[{"iso":"eng"}],"article_number":"445501","doi":"10.1088/0953-8984/27/44/445501","author":[{"last_name":"Liu","first_name":"Hong","full_name":"Liu, Hong"},{"id":"10904","full_name":"Heinze, Dirk Florian","first_name":"Dirk Florian","last_name":"Heinze"},{"last_name":"Thanh Duc","first_name":"Huynh","full_name":"Thanh Duc, Huynh"},{"id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"},{"id":"344","first_name":"Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072","full_name":"Meier, Torsten"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"year":"2015","title":"Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling","intvolume":"        27","publication_status":"published","date_updated":"2025-12-05T14:48:14Z","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. <i>Journal of Physics: Condensed Matter</i>. 2015;27(44). doi:<a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>","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={<a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>}, 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.” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 44, 445501, 2015, doi:<a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>.","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.” <i>Journal of Physics: Condensed Matter</i> 27, no. 44 (2015). <a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">https://doi.org/10.1088/0953-8984/27/44/445501</a>.","short":"H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).","apa":"Liu, H., Heinze, D. F., Thanh Duc, H., Schumacher, S., &#38; Meier, T. (2015). Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling. <i>Journal of Physics: Condensed Matter</i>, <i>27</i>(44), Article 445501. <a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">https://doi.org/10.1088/0953-8984/27/44/445501</a>","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,” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 44, Art. no. 445501, 2015, doi: <a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13922","funded_apc":"1","volume":27,"user_id":"16199","status":"public"},{"article_number":"253201","_id":"13511","language":[{"iso":"eng"}],"doi":"10.1088/0953-8984/26/25/253201","user_id":"16199","volume":26,"year":"2014","title":"The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides","status":"public","publication_identifier":{"issn":["0953-8984","1361-648X"]},"author":[{"full_name":"Landmann, M","last_name":"Landmann","first_name":"M"},{"first_name":"T","last_name":"Köhler","full_name":"Köhler, T"},{"full_name":"Rauls, E","first_name":"E","last_name":"Rauls"},{"full_name":"Frauenheim, T","last_name":"Frauenheim","first_name":"T"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"date_updated":"2025-12-05T10:34:00Z","publication_status":"published","intvolume":"        26","date_created":"2019-09-30T13:31:47Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"publication":"Journal of Physics: Condensed Matter","citation":{"mla":"Landmann, M., et al. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” <i>Journal of Physics: Condensed Matter</i>, vol. 26, 253201, 2014, doi:<a href=\"https://doi.org/10.1088/0953-8984/26/25/253201\">10.1088/0953-8984/26/25/253201</a>.","ama":"Landmann M, Köhler T, Rauls E, Frauenheim T, Schmidt WG. The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. <i>Journal of Physics: Condensed Matter</i>. 2014;26. doi:<a href=\"https://doi.org/10.1088/0953-8984/26/25/253201\">10.1088/0953-8984/26/25/253201</a>","bibtex":"@article{Landmann_Köhler_Rauls_Frauenheim_Schmidt_2014, title={The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides}, volume={26}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/26/25/253201\">10.1088/0953-8984/26/25/253201</a>}, 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} }","apa":"Landmann, M., Köhler, T., Rauls, E., Frauenheim, T., &#38; Schmidt, W. G. (2014). The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides. <i>Journal of Physics: Condensed Matter</i>, <i>26</i>, Article 253201. <a href=\"https://doi.org/10.1088/0953-8984/26/25/253201\">https://doi.org/10.1088/0953-8984/26/25/253201</a>","ieee":"M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, and W. G. Schmidt, “The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides,” <i>Journal of Physics: Condensed Matter</i>, vol. 26, Art. no. 253201, 2014, doi: <a href=\"https://doi.org/10.1088/0953-8984/26/25/253201\">10.1088/0953-8984/26/25/253201</a>.","short":"M. Landmann, T. Köhler, E. Rauls, T. Frauenheim, W.G. Schmidt, Journal of Physics: Condensed Matter 26 (2014).","chicago":"Landmann, M, T Köhler, E Rauls, T Frauenheim, and Wolf Gero Schmidt. “The Atomic Structure of Ternary Amorphous TixSi1−xO2hybrid Oxides.” <i>Journal of Physics: Condensed Matter</i> 26 (2014). <a href=\"https://doi.org/10.1088/0953-8984/26/25/253201\">https://doi.org/10.1088/0953-8984/26/25/253201</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"publication_identifier":{"issn":["0953-8984","1361-648X"]},"author":[{"last_name":"Carrad","first_name":"D J","full_name":"Carrad, D J"},{"last_name":"Burke","first_name":"A M","full_name":"Burke, A M"},{"full_name":"Reece, P J","last_name":"Reece","first_name":"P J"},{"last_name":"Lyttleton","first_name":"R W","full_name":"Lyttleton, R W"},{"full_name":"Waddington, D E J","last_name":"Waddington","first_name":"D E J"},{"first_name":"A","last_name":"Rai","full_name":"Rai, A"},{"full_name":"Reuter, Dirk","last_name":"Reuter","first_name":"Dirk","id":"37763"},{"first_name":"A D","last_name":"Wieck","full_name":"Wieck, A D"},{"full_name":"Micolich, A P","last_name":"Micolich","first_name":"A P"}],"title":"The effect of (NH4)2Sxpassivation on the (311)A GaAs surface and its use in AlGaAs/GaAs heterostructure devices","year":"2013","intvolume":"        25","publication_status":"published","date_updated":"2022-01-06T07:03:31Z","language":[{"iso":"eng"}],"article_number":"325304","doi":"10.1088/0953-8984/25/32/325304","issue":"32","publication":"Journal of Physics: Condensed Matter","date_created":"2019-01-30T12:57:16Z","department":[{"_id":"15"},{"_id":"230"}],"type":"journal_article","status":"public","_id":"7260","publisher":"IOP Publishing","volume":25,"user_id":"42514","citation":{"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.” <i>Journal of Physics: Condensed Matter</i> 25, no. 32 (2013). <a href=\"https://doi.org/10.1088/0953-8984/25/32/325304\">https://doi.org/10.1088/0953-8984/25/32/325304</a>.","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).","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. <i>Journal of Physics: Condensed Matter</i>, <i>25</i>(32). <a href=\"https://doi.org/10.1088/0953-8984/25/32/325304\">https://doi.org/10.1088/0953-8984/25/32/325304</a>","ieee":"D. J. Carrad <i>et al.</i>, “The effect of (NH4)2Sxpassivation on the (311)A GaAs surface and its use in AlGaAs/GaAs heterostructure devices,” <i>Journal of Physics: Condensed Matter</i>, vol. 25, no. 32, 2013.","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. <i>Journal of Physics: Condensed Matter</i>. 2013;25(32). doi:<a href=\"https://doi.org/10.1088/0953-8984/25/32/325304\">10.1088/0953-8984/25/32/325304</a>","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={<a href=\"https://doi.org/10.1088/0953-8984/25/32/325304\">10.1088/0953-8984/25/32/325304</a>}, 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} }","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.” <i>Journal of Physics: Condensed Matter</i>, vol. 25, no. 32, 325304, IOP Publishing, 2013, doi:<a href=\"https://doi.org/10.1088/0953-8984/25/32/325304\">10.1088/0953-8984/25/32/325304</a>."}},{"ddc":["530"],"user_id":"55706","volume":25,"publisher":"IOP Publishing","_id":"4111","has_accepted_license":"1","status":"public","file_date_updated":"2018-08-23T13:21:21Z","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. <i>Journal of Physics: Condensed Matter</i>. 2013;25(11). doi:<a href=\"https://doi.org/10.1088/0953-8984/25/11/115401\">10.1088/0953-8984/25/11/115401</a>","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={<a href=\"https://doi.org/10.1088/0953-8984/25/11/115401\">10.1088/0953-8984/25/11/115401</a>}, 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} }","mla":"Riedl, Thomas, et al. “Elemental Distribution, Solute Solubility and Defect Free Volume in Nanocrystalline Restricted-Equilibrium Cu–Ag Alloys.” <i>Journal of Physics: Condensed Matter</i>, vol. 25, no. 11, 115401 (9 pp.), IOP Publishing, 2013, doi:<a href=\"https://doi.org/10.1088/0953-8984/25/11/115401\">10.1088/0953-8984/25/11/115401</a>.","short":"T. Riedl, A. Kirchner, K. Eymann, A. Shariq, R. Schlesiger, G. Schmitz, M. Ruhnow, B. Kieback, Journal of Physics: Condensed Matter 25 (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.” <i>Journal of Physics: Condensed Matter</i> 25, no. 11 (2013). <a href=\"https://doi.org/10.1088/0953-8984/25/11/115401\">https://doi.org/10.1088/0953-8984/25/11/115401</a>.","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. <i>Journal of Physics: Condensed Matter</i>, <i>25</i>(11). <a href=\"https://doi.org/10.1088/0953-8984/25/11/115401\">https://doi.org/10.1088/0953-8984/25/11/115401</a>","ieee":"T. Riedl <i>et al.</i>, “Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys,” <i>Journal of Physics: Condensed Matter</i>, vol. 25, no. 11, 2013."},"doi":"10.1088/0953-8984/25/11/115401","article_number":"115401 (9 pp.)","language":[{"iso":"eng"}],"date_updated":"2022-01-06T07:00:18Z","publication_status":"published","intvolume":"        25","article_type":"original","year":"2013","title":"Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu–Ag alloys","author":[{"id":"36950","last_name":"Riedl","first_name":"Thomas","full_name":"Riedl, Thomas"},{"full_name":"Kirchner, A","last_name":"Kirchner","first_name":"A"},{"full_name":"Eymann, K","first_name":"K","last_name":"Eymann"},{"full_name":"Shariq, A","last_name":"Shariq","first_name":"A"},{"full_name":"Schlesiger, R","last_name":"Schlesiger","first_name":"R"},{"full_name":"Schmitz, G","first_name":"G","last_name":"Schmitz"},{"full_name":"Ruhnow, M","last_name":"Ruhnow","first_name":"M"},{"full_name":"Kieback, B","last_name":"Kieback","first_name":"B"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"type":"journal_article","department":[{"_id":"15"},{"_id":"286"}],"file":[{"file_id":"4112","content_type":"application/pdf","success":1,"relation":"main_file","date_updated":"2018-08-23T13:21:21Z","file_name":"Elemental distribution, solute solubility and defect free volume in nanocrystalline restricted-equilibrium Cu-Ag alloys.pdf","access_level":"closed","file_size":1116530,"date_created":"2018-08-23T13:21:21Z","creator":"hclaudia"}],"date_created":"2018-08-23T13:18:34Z","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"}],"issue":"11","publication":"Journal of Physics: Condensed Matter"},{"publisher":"IOP Publishing","_id":"7325","volume":24,"user_id":"42514","status":"public","citation":{"apa":"Schuster, J., Kim, T. Y., Batke, E., Reuter, D., &#38; Wieck, A. D. (2012). Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures. <i>Journal of Physics: Condensed Matter</i>, <i>24</i>(16). <a href=\"https://doi.org/10.1088/0953-8984/24/16/165801\">https://doi.org/10.1088/0953-8984/24/16/165801</a>","ieee":"J. Schuster, T. Y. Kim, E. Batke, D. Reuter, and A. D. Wieck, “Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures,” <i>Journal of Physics: Condensed Matter</i>, vol. 24, no. 16, 2012.","chicago":"Schuster, J, T Y Kim, E Batke, Dirk Reuter, and A D Wieck. “Photoluminescence Lineshape Features of Carbon δ-Doped GaAs Heterostructures.” <i>Journal of Physics: Condensed Matter</i> 24, no. 16 (2012). <a href=\"https://doi.org/10.1088/0953-8984/24/16/165801\">https://doi.org/10.1088/0953-8984/24/16/165801</a>.","short":"J. Schuster, T.Y. Kim, E. Batke, D. Reuter, A.D. Wieck, Journal of Physics: Condensed Matter 24 (2012).","mla":"Schuster, J., et al. “Photoluminescence Lineshape Features of Carbon δ-Doped GaAs Heterostructures.” <i>Journal of Physics: Condensed Matter</i>, vol. 24, no. 16, 165801, IOP Publishing, 2012, doi:<a href=\"https://doi.org/10.1088/0953-8984/24/16/165801\">10.1088/0953-8984/24/16/165801</a>.","ama":"Schuster J, Kim TY, Batke E, Reuter D, Wieck AD. Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures. <i>Journal of Physics: Condensed Matter</i>. 2012;24(16). doi:<a href=\"https://doi.org/10.1088/0953-8984/24/16/165801\">10.1088/0953-8984/24/16/165801</a>","bibtex":"@article{Schuster_Kim_Batke_Reuter_Wieck_2012, title={Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures}, volume={24}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/24/16/165801\">10.1088/0953-8984/24/16/165801</a>}, 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} }"},"language":[{"iso":"eng"}],"article_number":"165801","doi":"10.1088/0953-8984/24/16/165801","author":[{"full_name":"Schuster, J","last_name":"Schuster","first_name":"J"},{"full_name":"Kim, T Y","first_name":"T Y","last_name":"Kim"},{"last_name":"Batke","first_name":"E","full_name":"Batke, E"},{"first_name":"Dirk","last_name":"Reuter","full_name":"Reuter, Dirk","id":"37763"},{"full_name":"Wieck, A D","first_name":"A D","last_name":"Wieck"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"year":"2012","title":"Photoluminescence lineshape features of carbon δ-doped GaAs heterostructures","intvolume":"        24","date_updated":"2022-01-06T07:03:35Z","publication_status":"published","date_created":"2019-01-31T10:53:35Z","department":[{"_id":"15"},{"_id":"230"}],"type":"journal_article","publication":"Journal of Physics: Condensed Matter","issue":"16"},{"intvolume":"        24","publication_status":"published","date_updated":"2025-12-05T10:45:31Z","publication_identifier":{"issn":["0953-8984","1361-648X"]},"author":[{"last_name":"Landmann","first_name":"M","full_name":"Landmann, M"},{"first_name":"E","last_name":"Rauls","full_name":"Rauls, E"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"}],"title":"The electronic structure and optical response of rutile, anatase and brookite TiO2","year":"2012","status":"public","volume":24,"user_id":"16199","doi":"10.1088/0953-8984/24/19/195503","language":[{"iso":"eng"}],"_id":"13545","article_number":"195503","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"bibtex":"@article{Landmann_Rauls_Schmidt_2012, title={The electronic structure and optical response of rutile, anatase and brookite TiO2}, volume={24}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">10.1088/0953-8984/24/19/195503</a>}, 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. <i>Journal of Physics: Condensed Matter</i>. 2012;24. doi:<a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">10.1088/0953-8984/24/19/195503</a>","mla":"Landmann, M., et al. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” <i>Journal of Physics: Condensed Matter</i>, vol. 24, 195503, 2012, doi:<a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">10.1088/0953-8984/24/19/195503</a>.","chicago":"Landmann, M, E Rauls, and Wolf Gero Schmidt. “The Electronic Structure and Optical Response of Rutile, Anatase and Brookite TiO2.” <i>Journal of Physics: Condensed Matter</i> 24 (2012). <a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">https://doi.org/10.1088/0953-8984/24/19/195503</a>.","short":"M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter 24 (2012).","ieee":"M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical response of rutile, anatase and brookite TiO2,” <i>Journal of Physics: Condensed Matter</i>, vol. 24, Art. no. 195503, 2012, doi: <a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">10.1088/0953-8984/24/19/195503</a>.","apa":"Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2012). The electronic structure and optical response of rutile, anatase and brookite TiO2. <i>Journal of Physics: Condensed Matter</i>, <i>24</i>, Article 195503. <a href=\"https://doi.org/10.1088/0953-8984/24/19/195503\">https://doi.org/10.1088/0953-8984/24/19/195503</a>"},"publication":"Journal of Physics: Condensed Matter","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-30T14:51:40Z"},{"abstract":[{"lang":"eng","text":"We present recent advances in numerical implementations of hybrid functionals and the GW approximation within the full-potential linearized augmented-plane-wave (FLAPW) method. The former is an approximation for the exchange–correlation contribution to the total energy functional in density-functional theory, and the latter is an approximation for the electronic self-energy in the framework of many-body perturbation theory. All implementations employ the mixed product basis, which has evolved into a versatile basis for the products of wave functions, describing the incoming and outgoing states of an electron that is scattered by interacting with another electron. It can thus be used for representing the nonlocal potential in hybrid functionals as well as the screened interaction and related quantities in GW calculations. In particular, the six-dimensional space integrals of the Hamiltonian exchange matrix elements (and exchange self-energy) decompose into sums over vector–matrix–vector products, which can be evaluated easily. The correlation part of the GW self-energy, which contains a time or frequency dependence, is calculated on the imaginary frequency axis with a subsequent analytic continuation to the real axis or, alternatively, by a direct frequency convolution of the Green function G and the dynamically screened Coulomb interaction W along a contour integration path that avoids the poles of the Green function. Hybrid-functional and GW calculations are notoriously computationally expensive. We present a number of tricks that reduce the computational cost considerably, including the use of spatial and time-reversal symmetries, modifications of the mixed product basis with the aim to optimize it for the correlation self-energy and another modification that makes the Coulomb matrix sparse, analytic expansions of the interaction potentials around the point of divergence at k=0, and a nested density and density-matrix convergence scheme for hybrid-functional calculations. We show CPU timings for prototype semiconductors and illustrative results for GdN and ZnO. "}],"publication":"Journal of Physics: Condensed Matter","issue":"29","type":"journal_article","department":[{"_id":"296"},{"_id":"35"},{"_id":"15"},{"_id":"170"},{"_id":"230"}],"file":[{"relation":"main_file","date_updated":"2020-08-30T15:00:14Z","file_name":"Friedrich_2012_J._Phys. _Condens._Matter_24_293201.pdf","access_level":"closed","file_size":1059896,"title":"Hybrid functionals and GW approximation in the FLAPW method","file_id":"18580","content_type":"application/pdf","creator":"schindlm","description":"© 2012 IOP Publishing Ltd","date_created":"2020-08-28T14:30:29Z"}],"date_created":"2020-08-28T10:14:44Z","date_updated":"2025-12-16T08:09:33Z","publication_status":"published","intvolume":"        24","article_type":"review","year":"2012","title":"Hybrid functionals and GW approximation in the FLAPW method","publication_identifier":{"issn":["0953-8984"],"eissn":["1361-648X"]},"author":[{"last_name":"Friedrich","first_name":"Christoph","full_name":"Friedrich, Christoph"},{"full_name":"Betzinger, Markus","first_name":"Markus","last_name":"Betzinger"},{"last_name":"Schlipf","first_name":"Martin","full_name":"Schlipf, Martin"},{"first_name":"Stefan","last_name":"Blügel","full_name":"Blügel, Stefan"},{"full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458"}],"pmid":"1","doi":"10.1088/0953-8984/24/29/293201","article_number":"293201","language":[{"iso":"eng"}],"quality_controlled":"1","file_date_updated":"2020-08-30T15:00:14Z","citation":{"mla":"Friedrich, Christoph, et al. “Hybrid Functionals and GW Approximation in the FLAPW Method.” <i>Journal of Physics: Condensed Matter</i>, vol. 24, no. 29, 293201, IOP Publishing, 2012, doi:<a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">10.1088/0953-8984/24/29/293201</a>.","bibtex":"@article{Friedrich_Betzinger_Schlipf_Blügel_Schindlmayr_2012, title={Hybrid functionals and GW approximation in the FLAPW method}, volume={24}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">10.1088/0953-8984/24/29/293201</a>}, number={29293201}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Friedrich, Christoph and Betzinger, Markus and Schlipf, Martin and Blügel, Stefan and Schindlmayr, Arno}, year={2012} }","ama":"Friedrich C, Betzinger M, Schlipf M, Blügel S, Schindlmayr A. Hybrid functionals and GW approximation in the FLAPW method. <i>Journal of Physics: Condensed Matter</i>. 2012;24(29). doi:<a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">10.1088/0953-8984/24/29/293201</a>","ieee":"C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, and A. Schindlmayr, “Hybrid functionals and GW approximation in the FLAPW method,” <i>Journal of Physics: Condensed Matter</i>, vol. 24, no. 29, Art. no. 293201, 2012, doi: <a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">10.1088/0953-8984/24/29/293201</a>.","apa":"Friedrich, C., Betzinger, M., Schlipf, M., Blügel, S., &#38; Schindlmayr, A. (2012). Hybrid functionals and GW approximation in the FLAPW method. <i>Journal of Physics: Condensed Matter</i>, <i>24</i>(29), Article 293201. <a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">https://doi.org/10.1088/0953-8984/24/29/293201</a>","chicago":"Friedrich, Christoph, Markus Betzinger, Martin Schlipf, Stefan Blügel, and Arno Schindlmayr. “Hybrid Functionals and GW Approximation in the FLAPW Method.” <i>Journal of Physics: Condensed Matter</i> 24, no. 29 (2012). <a href=\"https://doi.org/10.1088/0953-8984/24/29/293201\">https://doi.org/10.1088/0953-8984/24/29/293201</a>.","short":"C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, A. Schindlmayr, Journal of Physics: Condensed Matter 24 (2012)."},"isi":"1","external_id":{"pmid":["22773268"],"isi":["000306270700001"]},"has_accepted_license":"1","status":"public","ddc":["530"],"user_id":"16199","volume":24,"publisher":"IOP Publishing","_id":"18542"},{"citation":{"mla":"Helmstedt, Andreas, et al. “Spin Resolved Photoelectron Spectroscopy of [Mn6IIICrIII]3 +single-Molecule Magnets and of Manganese Compounds as Reference Layers.” <i>Journal of Physics: Condensed Matter</i>, vol. 23, no. 26, 266001, IOP Publishing, 2011, doi:<a href=\"https://doi.org/10.1088/0953-8984/23/26/266001\">10.1088/0953-8984/23/26/266001</a>.","ama":"Helmstedt A, Müller N, Gryzia A, et al. Spin resolved photoelectron spectroscopy of [Mn6IIICrIII]3 +single-molecule magnets and of manganese compounds as reference layers. <i>Journal of Physics: Condensed Matter</i>. 2011;23(26). doi:<a href=\"https://doi.org/10.1088/0953-8984/23/26/266001\">10.1088/0953-8984/23/26/266001</a>","bibtex":"@article{Helmstedt_Müller_Gryzia_Dohmeier_Brechling_Sacher_Heinzmann_Hoeke_Krickemeyer_Glaser_et al._2011, title={Spin resolved photoelectron spectroscopy of [Mn6IIICrIII]3 +single-molecule magnets and of manganese compounds as reference layers}, volume={23}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/23/26/266001\">10.1088/0953-8984/23/26/266001</a>}, number={26266001}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Helmstedt, Andreas and Müller, Norbert and Gryzia, Aaron and Dohmeier, Niklas and Brechling, Armin and Sacher, Marc and Heinzmann, Ulrich and Hoeke, Veronika and Krickemeyer, Erich and Glaser, Thorsten and et al.}, year={2011} }","apa":"Helmstedt, A., Müller, N., Gryzia, A., Dohmeier, N., Brechling, A., Sacher, M., Heinzmann, U., Hoeke, V., Krickemeyer, E., Glaser, T., Bouvron, S., Fonin, M., &#38; Neumann, M. (2011). Spin resolved photoelectron spectroscopy of [Mn6IIICrIII]3 +single-molecule magnets and of manganese compounds as reference layers. <i>Journal of Physics: Condensed Matter</i>, <i>23</i>(26), Article 266001. <a href=\"https://doi.org/10.1088/0953-8984/23/26/266001\">https://doi.org/10.1088/0953-8984/23/26/266001</a>","ieee":"A. Helmstedt <i>et al.</i>, “Spin resolved photoelectron spectroscopy of [Mn6IIICrIII]3 +single-molecule magnets and of manganese compounds as reference layers,” <i>Journal of Physics: Condensed Matter</i>, vol. 23, no. 26, Art. no. 266001, 2011, doi: <a href=\"https://doi.org/10.1088/0953-8984/23/26/266001\">10.1088/0953-8984/23/26/266001</a>.","short":"A. Helmstedt, N. Müller, A. Gryzia, N. Dohmeier, A. Brechling, M. Sacher, U. Heinzmann, V. Hoeke, E. Krickemeyer, T. Glaser, S. Bouvron, M. Fonin, M. Neumann, Journal of Physics: Condensed Matter 23 (2011).","chicago":"Helmstedt, Andreas, Norbert Müller, Aaron Gryzia, Niklas Dohmeier, Armin Brechling, Marc Sacher, Ulrich Heinzmann, et al. “Spin Resolved Photoelectron Spectroscopy of [Mn6IIICrIII]3 +single-Molecule Magnets and of Manganese Compounds as Reference Layers.” <i>Journal of Physics: Condensed Matter</i> 23, no. 26 (2011). <a href=\"https://doi.org/10.1088/0953-8984/23/26/266001\">https://doi.org/10.1088/0953-8984/23/26/266001</a>."},"status":"public","publisher":"IOP Publishing","_id":"29677","volume":23,"user_id":"26883","publication":"Journal of Physics: Condensed Matter","issue":"26","extern":"1","date_created":"2022-01-31T10:11:42Z","department":[{"_id":"15"}],"type":"journal_article","keyword":["Condensed Matter Physics","General Materials Science"],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"author":[{"full_name":"Helmstedt, Andreas","first_name":"Andreas","last_name":"Helmstedt"},{"last_name":"Müller","first_name":"Norbert","full_name":"Müller, Norbert"},{"full_name":"Gryzia, Aaron","last_name":"Gryzia","first_name":"Aaron"},{"full_name":"Dohmeier, Niklas","last_name":"Dohmeier","first_name":"Niklas"},{"last_name":"Brechling","first_name":"Armin","full_name":"Brechling, Armin"},{"first_name":"Marc","last_name":"Sacher","orcid":"0000-0001-6217-336X","full_name":"Sacher, Marc","id":"26883"},{"last_name":"Heinzmann","first_name":"Ulrich","full_name":"Heinzmann, Ulrich"},{"full_name":"Hoeke, Veronika","last_name":"Hoeke","first_name":"Veronika"},{"last_name":"Krickemeyer","first_name":"Erich","full_name":"Krickemeyer, Erich"},{"full_name":"Glaser, Thorsten","first_name":"Thorsten","last_name":"Glaser"},{"first_name":"Samuel","last_name":"Bouvron","full_name":"Bouvron, Samuel"},{"first_name":"Mikhail","last_name":"Fonin","full_name":"Fonin, Mikhail"},{"last_name":"Neumann","first_name":"Manfred","full_name":"Neumann, Manfred"}],"title":"Spin resolved photoelectron spectroscopy of [Mn6IIICrIII]3 +single-molecule magnets and of manganese compounds as reference layers","year":"2011","intvolume":"        23","date_updated":"2024-04-23T12:14:18Z","publication_status":"published","language":[{"iso":"eng"}],"article_number":"266001","doi":"10.1088/0953-8984/23/26/266001"},{"date_created":"2019-10-09T09:12:29Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","publication":"Journal of Physics: Condensed Matter","language":[{"iso":"eng"}],"article_number":"185001","doi":"10.1088/0953-8984/21/18/185001","publication_identifier":{"issn":["0953-8984","1361-648X"]},"author":[{"last_name":"Blankenburg","first_name":"S","full_name":"Blankenburg, S"},{"id":"468","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero"}],"year":"2009","title":"Glutamic acid adsorbed on Ag(110): direct and indirect molecular interactions","intvolume":"        21","publication_status":"published","date_updated":"2025-12-05T13:11:44Z","citation":{"ieee":"S. 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Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, Journal of Physics: Condensed Matter 21 (2009).","chicago":"Giannozzi, Paolo, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, et al. “QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials.” <i>Journal of Physics: Condensed Matter</i> 21, no. 39 (2009). <a href=\"https://doi.org/10.1088/0953-8984/21/39/395502\">https://doi.org/10.1088/0953-8984/21/39/395502</a>.","mla":"Giannozzi, Paolo, et al. “QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials.” <i>Journal of Physics: Condensed Matter</i>, vol. 21, no. 39, 395502, 2009, doi:<a href=\"https://doi.org/10.1088/0953-8984/21/39/395502\">10.1088/0953-8984/21/39/395502</a>.","ama":"Giannozzi P, Baroni S, Bonini N, et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. <i>Journal of Physics: Condensed Matter</i>. 2009;21(39). doi:<a href=\"https://doi.org/10.1088/0953-8984/21/39/395502\">10.1088/0953-8984/21/39/395502</a>","bibtex":"@article{Giannozzi_Baroni_Bonini_Calandra_Car_Cavazzoni_Ceresoli_Chiarotti_Cococcioni_Dabo_et al._2009, title={QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials}, volume={21}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/21/39/395502\">10.1088/0953-8984/21/39/395502</a>}, number={39395502}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi, Paolo and Baroni, Stefano and Bonini, Nicola and Calandra, Matteo and Car, Roberto and Cavazzoni, Carlo and Ceresoli, Davide and Chiarotti, Guido L and Cococcioni, Matteo and Dabo, Ismaila and et al.}, year={2009} }"},"status":"public","user_id":"16199","volume":21,"_id":"13802","funded_apc":"1"},{"_id":"4557","publisher":"IOP Publishing","user_id":"49428","volume":20,"status":"public","citation":{"mla":"Zrenner, Artur, et al. “Coherent Optoelectronics with Single Quantum Dots.” <i>Journal of Physics: Condensed Matter</i>, vol. 20, no. 45, 454210, IOP Publishing, 2008, doi:<a href=\"https://doi.org/10.1088/0953-8984/20/45/454210\">10.1088/0953-8984/20/45/454210</a>.","bibtex":"@article{Zrenner_Ester_Michaelis de Vasconcellos_Hübner_Lackmann_Stufler_Bichler_2008, title={Coherent optoelectronics with single quantum dots}, volume={20}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/20/45/454210\">10.1088/0953-8984/20/45/454210</a>}, number={45454210}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Zrenner, Artur and Ester, P and Michaelis de Vasconcellos, S and Hübner, M C and Lackmann, L and Stufler, S and Bichler, M}, year={2008} }","ama":"Zrenner A, Ester P, Michaelis de Vasconcellos S, et al. 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Since quantum dots can be defined by state-of-the-art semiconductor technologies, they exhibit long-term stability and allow for well-controlled and efficient interactions with both optical and electrical fields. Resonant ps excitation of single quantum dot photodiodes leads to new classes of coherent optoelectronic functions and devices, which exhibit precise state preparation, phase-sensitive optical manipulations and the control of quantum states by electrical fields."}]},{"date_created":"2019-03-26T10:06:37Z","department":[{"_id":"15"},{"_id":"230"}],"type":"journal_article","citation":{"ama":"Kaiser FJ, Kohler S, Hänggi P, et al. 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J., et al. “Theoretical and Experimental Investigations of Coulomb Blockade in Coupled Quantum Dot Systems.” <i>Journal of Physics: Condensed Matter</i>, 374108, 2008, doi:<a href=\"https://doi.org/10.1088/0953-8984/20/37/374108\">10.1088/0953-8984/20/37/374108</a>.","short":"F.J. Kaiser, S. Kohler, P. Hänggi, M. Malecha, J. Ebbecke, A. Wixforth, H.W. Schumacher, B. Kästner, D. Reuter, A.D. Wieck, Journal of Physics: Condensed Matter (2008).","chicago":"Kaiser, F J, S Kohler, P Hänggi, M Malecha, J Ebbecke, A Wixforth, H W Schumacher, B Kästner, Dirk Reuter, and A D Wieck. “Theoretical and Experimental Investigations of Coulomb Blockade in Coupled Quantum Dot Systems.” <i>Journal of Physics: Condensed Matter</i>, 2008. <a href=\"https://doi.org/10.1088/0953-8984/20/37/374108\">https://doi.org/10.1088/0953-8984/20/37/374108</a>.","apa":"Kaiser, F. J., Kohler, S., Hänggi, P., Malecha, M., Ebbecke, J., Wixforth, A., … Wieck, A. D. (2008). 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