[{"year":"2025","issue":"10","title":"Microscopic origin of gray tracks in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>","date_created":"2025-07-09T08:58:32Z","publisher":"American Physical Society (APS)","publication":"Physical Review B","language":[{"iso":"eng"}],"citation":{"bibtex":"@article{Bocchini_Gerstmann_Schmidt_2025, title={Microscopic origin of gray tracks in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:msub&#62;&#60;mml:mi&#62;KTiOPO&#60;/mml:mi&#62;&#60;mml:mn&#62;4&#60;/mml:mn&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;}, volume={111}, DOI={<a href=\"https://doi.org/10.1103/physrevb.111.104103\">10.1103/physrevb.111.104103</a>}, number={10104103}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Bocchini, Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2025} }","mla":"Bocchini, Adriana, et al. “Microscopic Origin of Gray Tracks in &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Msub&#62;&#60;mml:Mi&#62;KTiOPO&#60;/Mml:Mi&#62;&#60;mml:Mn&#62;4&#60;/Mml:Mn&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62;.” <i>Physical Review B</i>, vol. 111, no. 10, 104103, American Physical Society (APS), 2025, doi:<a href=\"https://doi.org/10.1103/physrevb.111.104103\">10.1103/physrevb.111.104103</a>.","short":"A. Bocchini, U. Gerstmann, W.G. Schmidt, Physical Review B 111 (2025).","apa":"Bocchini, A., Gerstmann, U., &#38; Schmidt, W. G. (2025). Microscopic origin of gray tracks in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:msub&#62;&#60;mml:mi&#62;KTiOPO&#60;/mml:mi&#62;&#60;mml:mn&#62;4&#60;/mml:mn&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;. <i>Physical Review B</i>, <i>111</i>(10), Article 104103. <a href=\"https://doi.org/10.1103/physrevb.111.104103\">https://doi.org/10.1103/physrevb.111.104103</a>","chicago":"Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Microscopic Origin of Gray Tracks in &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Msub&#62;&#60;mml:Mi&#62;KTiOPO&#60;/Mml:Mi&#62;&#60;mml:Mn&#62;4&#60;/Mml:Mn&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62;.” <i>Physical Review B</i> 111, no. 10 (2025). <a href=\"https://doi.org/10.1103/physrevb.111.104103\">https://doi.org/10.1103/physrevb.111.104103</a>.","ieee":"A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Microscopic origin of gray tracks in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:msub&#62;&#60;mml:mi&#62;KTiOPO&#60;/mml:mi&#62;&#60;mml:mn&#62;4&#60;/mml:mn&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;,” <i>Physical Review B</i>, vol. 111, no. 10, Art. no. 104103, 2025, doi: <a href=\"https://doi.org/10.1103/physrevb.111.104103\">10.1103/physrevb.111.104103</a>.","ama":"Bocchini A, Gerstmann U, Schmidt WG. Microscopic origin of gray tracks in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:msub&#62;&#60;mml:mi&#62;KTiOPO&#60;/mml:mi&#62;&#60;mml:mn&#62;4&#60;/mml:mn&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;. <i>Physical Review B</i>. 2025;111(10). doi:<a href=\"https://doi.org/10.1103/physrevb.111.104103\">10.1103/physrevb.111.104103</a>"},"intvolume":"       111","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"doi":"10.1103/physrevb.111.104103","author":[{"last_name":"Bocchini","orcid":"0000-0002-2134-3075","full_name":"Bocchini, Adriana","id":"58349","first_name":"Adriana"},{"full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"}],"volume":111,"date_updated":"2025-07-09T09:30:31Z","status":"public","type":"journal_article","article_number":"104103","user_id":"16199","department":[{"_id":"15"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"27"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"grant_number":"231447078","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"grant_number":"231447078","_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"}],"_id":"60565"},{"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_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"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"}],"_id":"60568","user_id":"16199","department":[{"_id":"15"},{"_id":"2"},{"_id":"230"},{"_id":"295"},{"_id":"790"},{"_id":"302"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"27"}],"article_number":"122776","language":[{"iso":"eng"}],"type":"journal_article","publication":"Surface Science","status":"public","publisher":"Elsevier BV","oa":"1","date_updated":"2025-12-05T13:34:10Z","date_created":"2025-07-09T09:23:04Z","author":[{"id":"58349","full_name":"Bocchini, Adriana","orcid":"0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana"},{"first_name":"S.","full_name":"Kollmann, S.","last_name":"Kollmann"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"full_name":"Grundmeier, Guido","id":"194","last_name":"Grundmeier","first_name":"Guido"}],"volume":760,"title":"Phosphonic acid adsorption on <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> surfaces","main_file_link":[{"open_access":"1","url":"https://doi.org/10.1016/j.susc.2025.122776"}],"doi":"10.1016/j.susc.2025.122776","publication_status":"published","publication_identifier":{"issn":["0039-6028"]},"year":"2025","citation":{"apa":"Bocchini, A., Kollmann, S., Gerstmann, U., Schmidt, W. G., &#38; Grundmeier, G. (2025). Phosphonic acid adsorption on &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"&#62;&#60;mml:mi&#62;α&#60;/mml:mi&#62;&#60;/mml:math&#62;-Bi&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;2&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;O&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62; surfaces. <i>Surface Science</i>, <i>760</i>, Article 122776. <a href=\"https://doi.org/10.1016/j.susc.2025.122776\">https://doi.org/10.1016/j.susc.2025.122776</a>","mla":"Bocchini, Adriana, et al. “Phosphonic Acid Adsorption on &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si23.Svg\" Display=\"inline\" Id=\"d1e564\"&#62;&#60;mml:Mi&#62;α&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62;-Bi&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si24.Svg\" Display=\"inline\" Id=\"d1e569\"&#62;&#60;mml:Msub&#62;&#60;mml:Mrow/&#62;&#60;mml:Mrow&#62;&#60;mml:Mn&#62;2&#60;/Mml:Mn&#62;&#60;/Mml:Mrow&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62;O&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si25.Svg\" Display=\"inline\" Id=\"d1e577\"&#62;&#60;mml:Msub&#62;&#60;mml:Mrow/&#62;&#60;mml:Mrow&#62;&#60;mml:Mn&#62;3&#60;/Mml:Mn&#62;&#60;/Mml:Mrow&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62; Surfaces.” <i>Surface Science</i>, vol. 760, 122776, Elsevier BV, 2025, doi:<a href=\"https://doi.org/10.1016/j.susc.2025.122776\">10.1016/j.susc.2025.122776</a>.","short":"A. Bocchini, S. Kollmann, U. Gerstmann, W.G. Schmidt, G. Grundmeier, Surface Science 760 (2025).","bibtex":"@article{Bocchini_Kollmann_Gerstmann_Schmidt_Grundmeier_2025, title={Phosphonic acid adsorption on &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"&#62;&#60;mml:mi&#62;α&#60;/mml:mi&#62;&#60;/mml:math&#62;-Bi&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;2&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;O&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62; surfaces}, volume={760}, DOI={<a href=\"https://doi.org/10.1016/j.susc.2025.122776\">10.1016/j.susc.2025.122776</a>}, number={122776}, journal={Surface Science}, publisher={Elsevier BV}, author={Bocchini, Adriana and Kollmann, S. and Gerstmann, Uwe and Schmidt, Wolf Gero and Grundmeier, Guido}, year={2025} }","chicago":"Bocchini, Adriana, S. Kollmann, Uwe Gerstmann, Wolf Gero Schmidt, and Guido Grundmeier. “Phosphonic Acid Adsorption on &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si23.Svg\" Display=\"inline\" Id=\"d1e564\"&#62;&#60;mml:Mi&#62;α&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62;-Bi&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si24.Svg\" Display=\"inline\" Id=\"d1e569\"&#62;&#60;mml:Msub&#62;&#60;mml:Mrow/&#62;&#60;mml:Mrow&#62;&#60;mml:Mn&#62;2&#60;/Mml:Mn&#62;&#60;/Mml:Mrow&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62;O&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\" Altimg=\"si25.Svg\" Display=\"inline\" Id=\"d1e577\"&#62;&#60;mml:Msub&#62;&#60;mml:Mrow/&#62;&#60;mml:Mrow&#62;&#60;mml:Mn&#62;3&#60;/Mml:Mn&#62;&#60;/Mml:Mrow&#62;&#60;/Mml:Msub&#62;&#60;/Mml:Math&#62; Surfaces.” <i>Surface Science</i> 760 (2025). <a href=\"https://doi.org/10.1016/j.susc.2025.122776\">https://doi.org/10.1016/j.susc.2025.122776</a>.","ieee":"A. Bocchini, S. Kollmann, U. Gerstmann, W. G. Schmidt, and G. Grundmeier, “Phosphonic acid adsorption on &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"&#62;&#60;mml:mi&#62;α&#60;/mml:mi&#62;&#60;/mml:math&#62;-Bi&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;2&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;O&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62; surfaces,” <i>Surface Science</i>, vol. 760, Art. no. 122776, 2025, doi: <a href=\"https://doi.org/10.1016/j.susc.2025.122776\">10.1016/j.susc.2025.122776</a>.","ama":"Bocchini A, Kollmann S, Gerstmann U, Schmidt WG, Grundmeier G. Phosphonic acid adsorption on &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si23.svg\" display=\"inline\" id=\"d1e564\"&#62;&#60;mml:mi&#62;α&#60;/mml:mi&#62;&#60;/mml:math&#62;-Bi&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si24.svg\" display=\"inline\" id=\"d1e569\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;2&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62;O&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" altimg=\"si25.svg\" display=\"inline\" id=\"d1e577\"&#62;&#60;mml:msub&#62;&#60;mml:mrow/&#62;&#60;mml:mrow&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;/mml:mrow&#62;&#60;/mml:msub&#62;&#60;/mml:math&#62; surfaces. <i>Surface Science</i>. 2025;760. doi:<a href=\"https://doi.org/10.1016/j.susc.2025.122776\">10.1016/j.susc.2025.122776</a>"},"intvolume":"       760"},{"date_created":"2025-07-09T09:13:24Z","publisher":"American Physical Society (APS)","title":"Mg dopants in lithium niobate: Defect models and impact on domain inversion","issue":"7","year":"2025","language":[{"iso":"eng"}],"ddc":["530"],"publication":"Physical Review Materials","file":[{"file_size":4175120,"access_level":"open_access","file_name":"Mg_dopants_LN_PRM.pdf","file_id":"60567","date_updated":"2025-07-10T06:43:34Z","date_created":"2025-07-09T09:18:45Z","creator":"adrianab","relation":"main_file","content_type":"application/pdf"}],"volume":9,"author":[{"full_name":"Bocchini, Adriana","id":"58349","orcid":"0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana"},{"first_name":"Michael","id":"22501","full_name":"Rüsing, Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing"},{"first_name":"Laura","last_name":"Bollmers","id":"61375","full_name":"Bollmers, Laura"},{"first_name":"Sebastian","last_name":"Lengeling","id":"44373","full_name":"Lengeling, Sebastian"},{"id":"49772","full_name":"Mues, Philipp","orcid":"0000-0003-0643-7636","last_name":"Mues","first_name":"Philipp"},{"id":"40300","full_name":"Padberg, Laura","last_name":"Padberg","first_name":"Laura"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"first_name":"Christine","full_name":"Silberhorn, Christine","id":"26263","last_name":"Silberhorn"},{"first_name":"Christof","id":"13244","full_name":"Eigner, Christof","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"date_updated":"2026-03-17T17:50:06Z","oa":"1","doi":"10.1103/5wz1-bjyr","main_file_link":[{"open_access":"1","url":"https://link.aps.org/doi/10.1103/5wz1-bjyr"}],"publication_identifier":{"issn":["2475-9953"]},"has_accepted_license":"1","publication_status":"published","intvolume":"         9","citation":{"apa":"Bocchini, A., Rüsing, M., Bollmers, L., Lengeling, S., Mues, P., Padberg, L., Gerstmann, U., Silberhorn, C., Eigner, C., &#38; Schmidt, W. G. (2025). Mg dopants in lithium niobate: Defect models and impact on domain inversion. <i>Physical Review Materials</i>, <i>9</i>(7), Article 074402. <a href=\"https://doi.org/10.1103/5wz1-bjyr\">https://doi.org/10.1103/5wz1-bjyr</a>","ama":"Bocchini A, Rüsing M, Bollmers L, et al. Mg dopants in lithium niobate: Defect models and impact on domain inversion. <i>Physical Review Materials</i>. 2025;9(7). doi:<a href=\"https://doi.org/10.1103/5wz1-bjyr\">10.1103/5wz1-bjyr</a>","short":"A. Bocchini, M. Rüsing, L. Bollmers, S. Lengeling, P. Mues, L. Padberg, U. Gerstmann, C. Silberhorn, C. Eigner, W.G. Schmidt, Physical Review Materials 9 (2025).","bibtex":"@article{Bocchini_Rüsing_Bollmers_Lengeling_Mues_Padberg_Gerstmann_Silberhorn_Eigner_Schmidt_2025, title={Mg dopants in lithium niobate: Defect models and impact on domain inversion}, volume={9}, DOI={<a href=\"https://doi.org/10.1103/5wz1-bjyr\">10.1103/5wz1-bjyr</a>}, number={7074402}, journal={Physical Review Materials}, publisher={American Physical Society (APS)}, author={Bocchini, Adriana and Rüsing, Michael and Bollmers, Laura and Lengeling, Sebastian and Mues, Philipp and Padberg, Laura and Gerstmann, Uwe and Silberhorn, Christine and Eigner, Christof and Schmidt, Wolf Gero}, year={2025} }","mla":"Bocchini, Adriana, et al. “Mg Dopants in Lithium Niobate: Defect Models and Impact on Domain Inversion.” <i>Physical Review Materials</i>, vol. 9, no. 7, 074402, American Physical Society (APS), 2025, doi:<a href=\"https://doi.org/10.1103/5wz1-bjyr\">10.1103/5wz1-bjyr</a>.","ieee":"A. Bocchini <i>et al.</i>, “Mg dopants in lithium niobate: Defect models and impact on domain inversion,” <i>Physical Review Materials</i>, vol. 9, no. 7, Art. no. 074402, 2025, doi: <a href=\"https://doi.org/10.1103/5wz1-bjyr\">10.1103/5wz1-bjyr</a>.","chicago":"Bocchini, Adriana, Michael Rüsing, Laura Bollmers, Sebastian Lengeling, Philipp Mues, Laura Padberg, Uwe Gerstmann, Christine Silberhorn, Christof Eigner, and Wolf Gero Schmidt. “Mg Dopants in Lithium Niobate: Defect Models and Impact on Domain Inversion.” <i>Physical Review Materials</i> 9, no. 7 (2025). <a href=\"https://doi.org/10.1103/5wz1-bjyr\">https://doi.org/10.1103/5wz1-bjyr</a>."},"department":[{"_id":"15"},{"_id":"623"},{"_id":"295"},{"_id":"790"},{"_id":"288"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"170"},{"_id":"169"},{"_id":"27"}],"user_id":"22501","_id":"60566","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"}],"file_date_updated":"2025-07-10T06:43:34Z","article_number":"074402","type":"journal_article","status":"public"},{"language":[{"iso":"eng"}],"article_number":"5","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"user_id":"16199","_id":"54854","project":[{"_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","grant_number":"231447078"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168","grant_number":"231447078"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","abstract":[{"lang":"eng","text":"<jats:p>Batteries based on heavier alkali ions are considered promising candidates to substitute for current Li-based technologies. In this theoretical study, we characterize the structural properties of a novel material, i.e., F-doped RbTiOPO4 (RbTiPO4F, RTP:F), and discuss aspects of its electrochemical performance in Rb-ion batteries (RIBs) using density functional theory (DFT). According to our calculations, RTP:F is expected to retain the so-called KTiOPO4 (KTP)-type structure, with lattice parameters of 13.236 Å, 6.616 Å, and 10.945 Å. Due to the doping with F, the crystal features eight extra electrons per unit cell, whereby each of these electrons is trapped by one of the surrounding Ti atoms in the cell. Notably, the ground state of the system corresponds to a ferromagnetic spin configuration (i.e., S=4). The deintercalation of Rb leads to the oxidation of the Ti atoms in the cell (i.e., from Ti3+ to Ti4+) and to reduced magnetic moments. The material promises interesting electrochemical properties for the cathode: rather high average voltages above 2.8 V and modest volume shrinkages below 13% even in the fully deintercalated case are predicted.</jats:p>"}],"publication":"Crystals","type":"journal_article","doi":"10.3390/cryst14010005","title":"Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles","volume":14,"author":[{"first_name":"Adriana","full_name":"Bocchini, Adriana","id":"58349","last_name":"Bocchini","orcid":"0000-0002-2134-3075"},{"first_name":"Yingjie","full_name":"Xie, Yingjie","last_name":"Xie"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"}],"date_created":"2024-06-24T06:21:04Z","publisher":"MDPI AG","date_updated":"2024-06-24T06:30:13Z","intvolume":"        14","citation":{"apa":"Bocchini, A., Xie, Y., Schmidt, W. G., &#38; Gerstmann, U. (2023). Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles. <i>Crystals</i>, <i>14</i>(1), Article 5. <a href=\"https://doi.org/10.3390/cryst14010005\">https://doi.org/10.3390/cryst14010005</a>","bibtex":"@article{Bocchini_Xie_Schmidt_Gerstmann_2023, title={Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles}, volume={14}, DOI={<a href=\"https://doi.org/10.3390/cryst14010005\">10.3390/cryst14010005</a>}, number={15}, journal={Crystals}, publisher={MDPI AG}, author={Bocchini, Adriana and Xie, Yingjie and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2023} }","short":"A. Bocchini, Y. Xie, W.G. Schmidt, U. Gerstmann, Crystals 14 (2023).","mla":"Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” <i>Crystals</i>, vol. 14, no. 1, 5, MDPI AG, 2023, doi:<a href=\"https://doi.org/10.3390/cryst14010005\">10.3390/cryst14010005</a>.","ama":"Bocchini A, Xie Y, Schmidt WG, Gerstmann U. Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles. <i>Crystals</i>. 2023;14(1). doi:<a href=\"https://doi.org/10.3390/cryst14010005\">10.3390/cryst14010005</a>","ieee":"A. Bocchini, Y. Xie, W. G. Schmidt, and U. Gerstmann, “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles,” <i>Crystals</i>, vol. 14, no. 1, Art. no. 5, 2023, doi: <a href=\"https://doi.org/10.3390/cryst14010005\">10.3390/cryst14010005</a>.","chicago":"Bocchini, Adriana, Yingjie Xie, Wolf Gero Schmidt, and Uwe Gerstmann. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” <i>Crystals</i> 14, no. 1 (2023). <a href=\"https://doi.org/10.3390/cryst14010005\">https://doi.org/10.3390/cryst14010005</a>."},"year":"2023","issue":"1","publication_identifier":{"issn":["2073-4352"]},"publication_status":"published"},{"status":"public","abstract":[{"text":"As a benchmark, the structural, electronic and optical properties of the three main phases of TiO$\\rm{_2}$ crystals have been calculated using Hubbard U correction and hybrid functional methods in density-functional theory. These calculations are compared concerning the available experimental observations on pristine TiO$\\rm{_2}$ crystals. Modified hybrid functionals, particularly the PBE0 functional with 11.4% fraction of exact exchange, are shown to provide highly accurate atomic structures and also accurate electronic structure data, including optical excitation energies. With $\\rm{DFT+U}$, accurate optical spectra are also possible, but only if the Hubbard U is applied on the O $\\rm2p$ electrons exclusively. Furthermore, both methods, the 11.4%-PBE0 hybrid functional and the $\\rm{DFT+U_p}$ scheme have been used to study TiO$\\rm{_2}$ amorphous ultra-thin films, confirming the agreement of the two methods even with respect to small details of the optical spectra. Our results show that the proposed $\\rm{DFT+U_p}$ methodology is computationally efficient, but still accurate. It can be applied to well-ordered TiO$\\rm{_2}$ polymorphs as well as to amorphous TiO$\\rm{_2}$ and will allow for the calculations of complex titania-based structures.","lang":"eng"}],"publication":"Materials Research Express","type":"journal_article","extern":"1","language":[{"iso":"eng"}],"article_type":"original","user_id":"78800","_id":"45764","citation":{"ama":"Badalov S, Bocchini A, Wilhelm R, Kozub AL, Gerstmann U, Schmidt WG. Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. <i>Materials Research Express</i>. doi:<a href=\"https://doi.org/10.1088/2053-1591/ace0fa\">10.1088/2053-1591/ace0fa</a>","chicago":"Badalov, Sabuhi, Adriana Bocchini, Rene Wilhelm, A. L. Kozub, Uwe Gerstmann, and Wolf Gero Schmidt. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” <i>Materials Research Express</i>, n.d. <a href=\"https://doi.org/10.1088/2053-1591/ace0fa\">https://doi.org/10.1088/2053-1591/ace0fa</a>.","ieee":"S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT,” <i>Materials Research Express</i>, doi: <a href=\"https://doi.org/10.1088/2053-1591/ace0fa\">10.1088/2053-1591/ace0fa</a>.","bibtex":"@article{Badalov_Bocchini_Wilhelm_Kozub_Gerstmann_Schmidt, title={Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT}, DOI={<a href=\"https://doi.org/10.1088/2053-1591/ace0fa\">10.1088/2053-1591/ace0fa</a>}, journal={Materials Research Express}, publisher={IOP Publishing}, author={Badalov, Sabuhi and Bocchini, Adriana and Wilhelm, Rene and Kozub, A. L. and Gerstmann, Uwe and Schmidt, Wolf Gero} }","mla":"Badalov, Sabuhi, et al. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” <i>Materials Research Express</i>, IOP Publishing, doi:<a href=\"https://doi.org/10.1088/2053-1591/ace0fa\">10.1088/2053-1591/ace0fa</a>.","short":"S. Badalov, A. Bocchini, R. Wilhelm, A.L. Kozub, U. Gerstmann, W.G. Schmidt, Materials Research Express (n.d.).","apa":"Badalov, S., Bocchini, A., Wilhelm, R., Kozub, A. L., Gerstmann, U., &#38; Schmidt, W. G. (n.d.). Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. <i>Materials Research Express</i>. <a href=\"https://doi.org/10.1088/2053-1591/ace0fa\">https://doi.org/10.1088/2053-1591/ace0fa</a>"},"year":"2023","related_material":{"link":[{"url":"https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa","relation":"confirmation"}]},"publication_status":"accepted","doi":"10.1088/2053-1591/ace0fa","main_file_link":[{"open_access":"1","url":"https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa/pdf"}],"title":"Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT","author":[{"last_name":"Badalov","orcid":"0000-0002-8481-4161","full_name":"Badalov, Sabuhi","id":"78800","first_name":"Sabuhi"},{"first_name":"Adriana","full_name":"Bocchini, Adriana","id":"58349","last_name":"Bocchini","orcid":"0000-0002-2134-3075"},{"first_name":"Rene","last_name":"Wilhelm","full_name":"Wilhelm, Rene"},{"full_name":"Kozub, A. L.","last_name":"Kozub","first_name":"A. L."},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"date_created":"2023-06-26T02:18:11Z","date_updated":"2023-06-26T09:34:06Z","publisher":"IOP Publishing","oa":"1"},{"citation":{"bibtex":"@inproceedings{Eigner_Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_2023, title={Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance}, DOI={<a href=\"https://doi.org/10.1364/cleo_at.2023.jw2a.57\">10.1364/cleo_at.2023.jw2a.57</a>}, booktitle={CLEO 2023}, publisher={Optica Publishing Group}, author={Eigner, Christof and Padberg, Laura and Quiring, Viktor and Bocchini, Adriana and Santandrea, Matteo and Gerstmann, Uwe and Schmidt, Wolf Gero and Silberhorn, Christine}, year={2023} }","mla":"Eigner, Christof, et al. “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance.” <i>CLEO 2023</i>, Optica Publishing Group, 2023, doi:<a href=\"https://doi.org/10.1364/cleo_at.2023.jw2a.57\">10.1364/cleo_at.2023.jw2a.57</a>.","short":"C. Eigner, L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, in: CLEO 2023, Optica Publishing Group, 2023.","apa":"Eigner, C., Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt, W. G., &#38; Silberhorn, C. (2023). Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance. <i>CLEO 2023</i>. <a href=\"https://doi.org/10.1364/cleo_at.2023.jw2a.57\">https://doi.org/10.1364/cleo_at.2023.jw2a.57</a>","ama":"Eigner C, Padberg L, Quiring V, et al. Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance. In: <i>CLEO 2023</i>. Optica Publishing Group; 2023. doi:<a href=\"https://doi.org/10.1364/cleo_at.2023.jw2a.57\">10.1364/cleo_at.2023.jw2a.57</a>","ieee":"C. Eigner <i>et al.</i>, “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance,” 2023, doi: <a href=\"https://doi.org/10.1364/cleo_at.2023.jw2a.57\">10.1364/cleo_at.2023.jw2a.57</a>.","chicago":"Eigner, Christof, Laura Padberg, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, and Christine Silberhorn. “Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance.” In <i>CLEO 2023</i>. Optica Publishing Group, 2023. <a href=\"https://doi.org/10.1364/cleo_at.2023.jw2a.57\">https://doi.org/10.1364/cleo_at.2023.jw2a.57</a>."},"year":"2023","publication_status":"published","doi":"10.1364/cleo_at.2023.jw2a.57","title":"Potassium Titanyl Phosphate Material Engineering Boosting Integrated Optical Source Performance","date_created":"2025-09-18T12:06:19Z","author":[{"first_name":"Christof","last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083","full_name":"Eigner, Christof","id":"13244"},{"full_name":"Padberg, Laura","id":"40300","last_name":"Padberg","first_name":"Laura"},{"full_name":"Quiring, Viktor","last_name":"Quiring","first_name":"Viktor"},{"first_name":"Adriana","last_name":"Bocchini","orcid":"0000-0002-2134-3075","id":"58349","full_name":"Bocchini, Adriana"},{"first_name":"Matteo","full_name":"Santandrea, Matteo","id":"55095","orcid":"0000-0001-5718-358X","last_name":"Santandrea"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"Christine","last_name":"Silberhorn","id":"26263","full_name":"Silberhorn, Christine"}],"date_updated":"2025-09-18T12:08:56Z","publisher":"Optica Publishing Group","status":"public","abstract":[{"text":"<jats:p>We study the interaction of gray tracking and DC ionic conductivity in Potassium Titanyl Phosphate (KTiOPO<jats:sub>4</jats:sub>, KTP) and present a novel way to reduce conductivity via a potassium nitrate treatment improving the device quality.</jats:p>","lang":"eng"}],"publication":"CLEO 2023","type":"conference","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"288"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"61362","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","_id":"53"},{"_id":"54","name":"TRR 142 - Project Area A"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"168","name":"TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"_id":"166","name":"TRR 142 - Subproject A11"}]},{"title":"DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking","main_file_link":[{"open_access":"1"}],"doi":"10.3390/cryst12101359","date_updated":"2023-04-21T11:07:11Z","oa":"1","author":[{"id":"40300","full_name":"Padberg, Laura","last_name":"Padberg","first_name":"Laura"},{"last_name":"Quiring","full_name":"Quiring, Viktor","first_name":"Viktor"},{"first_name":"Adriana","last_name":"Bocchini","orcid":"0000-0002-2134-3075","id":"58349","full_name":"Bocchini, Adriana"},{"id":"55095","full_name":"Santandrea, Matteo","orcid":"0000-0001-5718-358X","last_name":"Santandrea","first_name":"Matteo"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"last_name":"Silberhorn","id":"26263","full_name":"Silberhorn, Christine","first_name":"Christine"},{"last_name":"Eigner","orcid":"https://orcid.org/0000-0002-5693-3083","id":"13244","full_name":"Eigner, Christof","first_name":"Christof"}],"date_created":"2022-09-26T13:12:48Z","volume":12,"year":"2022","citation":{"mla":"Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” <i>Crystals</i>, vol. 12, 2022, p. 1359, doi:<a href=\"https://doi.org/10.3390/cryst12101359\">10.3390/cryst12101359</a>.","bibtex":"@article{Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_Eigner_2022, title={DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking}, volume={12}, DOI={<a href=\"https://doi.org/10.3390/cryst12101359\">10.3390/cryst12101359</a>}, journal={Crystals}, author={Padberg, Laura and Quiring, Viktor and Bocchini, Adriana and Santandrea, Matteo and Gerstmann, Uwe and Schmidt, Wolf Gero and Silberhorn, Christine and Eigner, Christof}, year={2022}, pages={1359} }","short":"L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.","apa":"Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt, W. G., Silberhorn, C., &#38; Eigner, C. (2022). DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. <i>Crystals</i>, <i>12</i>, 1359. <a href=\"https://doi.org/10.3390/cryst12101359\">https://doi.org/10.3390/cryst12101359</a>","chicago":"Padberg, Laura, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe Gerstmann, Wolf Gero Schmidt, Christine Silberhorn, and Christof Eigner. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking.” <i>Crystals</i> 12 (2022): 1359. <a href=\"https://doi.org/10.3390/cryst12101359\">https://doi.org/10.3390/cryst12101359</a>.","ieee":"L. Padberg <i>et al.</i>, “DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking,” <i>Crystals</i>, vol. 12, p. 1359, 2022, doi: <a href=\"https://doi.org/10.3390/cryst12101359\">10.3390/cryst12101359</a>.","ama":"Padberg L, Quiring V, Bocchini A, et al. DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking. <i>Crystals</i>. 2022;12:1359. doi:<a href=\"https://doi.org/10.3390/cryst12101359\">10.3390/cryst12101359</a>"},"intvolume":"        12","page":"1359","publication_identifier":{"issn":["2073-4352"]},"language":[{"iso":"eng"}],"project":[{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"}],"_id":"33484","user_id":"171","department":[{"_id":"15"},{"_id":"288"},{"_id":"623"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"abstract":[{"text":"We study the DC conductivity in potassium titanyl phosphate (KTiOPO4, KTP) and its isomorphs KTiOAsO4 (KTA) and Rb1%K99%TiOPO4 (RKTP) and introduce a method by which to reduce the overall ionic conductivity in KTP by a potassium nitrate treatment. Furthermore, we create so-called gray tracking in KTP and investigate the ionic conductivity in theses areas. A local unintended reduction of the ionic conductivity is observed in the gray-tracked regions, which also induce additional optical absorption in the material. We show that a thermal treatment in an oxygen-rich atmosphere removes the gray tracking and brings the ionic conductivity as well as the optical transmission back to the original level. These studies can help to choose the best material and treatment for specific applications.","lang":"eng"}],"status":"public","type":"journal_article","publication":"Crystals"},{"file_date_updated":"2022-10-31T15:05:24Z","language":[{"iso":"eng"}],"ddc":["530"],"user_id":"171","department":[{"_id":"15"},{"_id":"295"},{"_id":"230"},{"_id":"2"},{"_id":"165"},{"_id":"633"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"name":"TRR 142 - B07: TRR 142 - Subproject B07","_id":"168"}],"_id":"33965","file":[{"relation":"main_file","success":1,"content_type":"application/pdf","file_name":"PhysRevMaterials.6.105401.pdf","file_id":"33966","access_level":"closed","file_size":3945388,"creator":"adrianab","date_created":"2022-10-31T15:05:24Z","date_updated":"2022-10-31T15:05:24Z"}],"status":"public","type":"journal_article","publication":"Phys. Rev. Materials","main_file_link":[{"url":"https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.105401","open_access":"1"}],"doi":"10.1103/PhysRevMaterials.6.105401","title":"Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory","date_created":"2022-10-31T15:00:19Z","author":[{"id":"58349","full_name":"Bocchini, Adriana","last_name":"Bocchini","orcid":"0000-0002-2134-3075","first_name":"Adriana"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe"},{"last_name":"Bartley","id":"49683","full_name":"Bartley, Tim","first_name":"Tim"},{"first_name":"Hans-Georg","id":"84268","full_name":"Steinrück, Hans-Georg","last_name":"Steinrück","orcid":"0000-0001-6373-0877"},{"last_name":"Henkel","full_name":"Henkel, Gerald","first_name":"Gerald"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"}],"volume":6,"date_updated":"2023-04-21T11:30:08Z","oa":"1","publisher":"American Physical Society","citation":{"ieee":"A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,” <i>Phys. Rev. Materials</i>, vol. 6, p. 105401, 2022, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.6.105401\">10.1103/PhysRevMaterials.6.105401</a>.","chicago":"Bocchini, Adriana, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald Henkel, and Wolf Gero Schmidt. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” <i>Phys. Rev. Materials</i> 6 (2022): 105401. <a href=\"https://doi.org/10.1103/PhysRevMaterials.6.105401\">https://doi.org/10.1103/PhysRevMaterials.6.105401</a>.","ama":"Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. <i>Phys Rev Materials</i>. 2022;6:105401. doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.6.105401\">10.1103/PhysRevMaterials.6.105401</a>","bibtex":"@article{Bocchini_Gerstmann_Bartley_Steinrück_Henkel_Schmidt_2022, title={Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory}, volume={6}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.6.105401\">10.1103/PhysRevMaterials.6.105401</a>}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini, Adriana and Gerstmann, Uwe and Bartley, Tim and Steinrück, Hans-Georg and Henkel, Gerald and Schmidt, Wolf Gero}, year={2022}, pages={105401} }","mla":"Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” <i>Phys. Rev. Materials</i>, vol. 6, American Physical Society, 2022, p. 105401, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.6.105401\">10.1103/PhysRevMaterials.6.105401</a>.","short":"A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401.","apa":"Bocchini, A., Gerstmann, U., Bartley, T., Steinrück, H.-G., Henkel, G., &#38; Schmidt, W. G. (2022). Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. <i>Phys. Rev. Materials</i>, <i>6</i>, 105401. <a href=\"https://doi.org/10.1103/PhysRevMaterials.6.105401\">https://doi.org/10.1103/PhysRevMaterials.6.105401</a>"},"intvolume":"         6","page":"105401","year":"2022","publication_status":"published","has_accepted_license":"1"},{"publisher":"American Physical Society","date_updated":"2023-04-21T11:29:05Z","volume":105,"date_created":"2022-05-16T14:41:02Z","author":[{"id":"58349","full_name":"Bocchini, Adriana","orcid":"0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"title":"Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT","doi":"10.1103/PhysRevB.105.205118","year":"2022","page":"205118","intvolume":"       105","citation":{"apa":"Bocchini, A., Gerstmann, U., &#38; Schmidt, W. G. (2022). Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. <i>Phys. Rev. B</i>, <i>105</i>, 205118. <a href=\"https://doi.org/10.1103/PhysRevB.105.205118\">https://doi.org/10.1103/PhysRevB.105.205118</a>","bibtex":"@article{Bocchini_Gerstmann_Schmidt_2022, title={Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT}, volume={105}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.105.205118\">10.1103/PhysRevB.105.205118</a>}, journal={Phys. Rev. B}, publisher={American Physical Society}, author={Bocchini, Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={205118} }","short":"A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.","mla":"Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” <i>Phys. Rev. B</i>, vol. 105, American Physical Society, 2022, p. 205118, doi:<a href=\"https://doi.org/10.1103/PhysRevB.105.205118\">10.1103/PhysRevB.105.205118</a>.","ama":"Bocchini A, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. <i>Phys Rev B</i>. 2022;105:205118. doi:<a href=\"https://doi.org/10.1103/PhysRevB.105.205118\">10.1103/PhysRevB.105.205118</a>","chicago":"Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” <i>Phys. Rev. B</i> 105 (2022): 205118. <a href=\"https://doi.org/10.1103/PhysRevB.105.205118\">https://doi.org/10.1103/PhysRevB.105.205118</a>.","ieee":"A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,” <i>Phys. Rev. B</i>, vol. 105, p. 205118, 2022, doi: <a href=\"https://doi.org/10.1103/PhysRevB.105.205118\">10.1103/PhysRevB.105.205118</a>."},"_id":"31254","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"54","name":"TRR 142 - A: TRR 142 - Project Area A"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"166","name":"TRR 142 - A11: TRR 142 - Subproject A11"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Subproject B07"}],"department":[{"_id":"15"},{"_id":"295"},{"_id":"170"},{"_id":"230"},{"_id":"429"},{"_id":"35"},{"_id":"790"}],"user_id":"171","language":[{"iso":"eng"}],"publication":"Phys. Rev. B","type":"journal_article","status":"public"},{"status":"public","publication":"Physical Review Materials","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"295"},{"_id":"170"},{"_id":"429"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","_id":"22310","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"}],"citation":{"apa":"Neufeld, S., Bocchini, A., &#38; Schmidt, W. G. (2021). Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. <i>Physical Review Materials</i>. <a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">https://doi.org/10.1103/physrevmaterials.5.064407</a>","short":"S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021).","mla":"Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” <i>Physical Review Materials</i>, 2021, doi:<a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">10.1103/physrevmaterials.5.064407</a>.","bibtex":"@article{Neufeld_Bocchini_Schmidt_2021, title={Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory}, DOI={<a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">10.1103/physrevmaterials.5.064407</a>}, journal={Physical Review Materials}, author={Neufeld, Sergej and Bocchini, Adriana and Schmidt, Wolf Gero}, year={2021} }","ama":"Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory. <i>Physical Review Materials</i>. Published online 2021. doi:<a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">10.1103/physrevmaterials.5.064407</a>","ieee":"S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory,” <i>Physical Review Materials</i>, 2021, doi: <a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">10.1103/physrevmaterials.5.064407</a>.","chicago":"Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” <i>Physical Review Materials</i>, 2021. <a href=\"https://doi.org/10.1103/physrevmaterials.5.064407\">https://doi.org/10.1103/physrevmaterials.5.064407</a>."},"year":"2021","publication_identifier":{"issn":["2475-9953"]},"publication_status":"published","doi":"10.1103/physrevmaterials.5.064407","title":"Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory","date_created":"2021-06-14T17:34:35Z","author":[{"id":"23261","full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej"},{"first_name":"Adriana","last_name":"Bocchini","orcid":"https://orcid.org/0000-0002-2134-3075","full_name":"Bocchini, Adriana","id":"58349"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"date_updated":"2023-04-20T14:08:07Z"},{"language":[{"iso":"eng"}],"_id":"20682","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"288"},{"_id":"35"},{"_id":"790"}],"user_id":"171","status":"public","publication":"Phys. Rev. Materials","type":"journal_article","title":"Understanding gray track formation in KTP: Ti^3+ centers studied from first principles","doi":"10.1103/PhysRevMaterials.4.124402","date_updated":"2023-04-21T11:31:05Z","publisher":"American Physical Society","volume":4,"date_created":"2020-12-08T08:05:30Z","author":[{"orcid":"https://orcid.org/0000-0002-2134-3075","last_name":"Bocchini","id":"58349","full_name":"Bocchini, Adriana","first_name":"Adriana"},{"orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","id":"13244","full_name":"Eigner, Christof","first_name":"Christof"},{"first_name":"Christine","last_name":"Silberhorn","id":"26263","full_name":"Silberhorn, Christine"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","id":"171","full_name":"Gerstmann, Uwe"}],"year":"2020","intvolume":"         4","page":"124402","citation":{"apa":"Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., &#38; Gerstmann, U. (2020). Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. <i>Phys. Rev. Materials</i>, <i>4</i>, 124402. <a href=\"https://doi.org/10.1103/PhysRevMaterials.4.124402\">https://doi.org/10.1103/PhysRevMaterials.4.124402</a>","mla":"Bocchini, Adriana, et al. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” <i>Phys. Rev. Materials</i>, vol. 4, American Physical Society, 2020, p. 124402, doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.4.124402\">10.1103/PhysRevMaterials.4.124402</a>.","bibtex":"@article{Bocchini_Eigner_Silberhorn_Schmidt_Gerstmann_2020, title={Understanding gray track formation in KTP: Ti^3+ centers studied from first principles}, volume={4}, DOI={<a href=\"https://doi.org/10.1103/PhysRevMaterials.4.124402\">10.1103/PhysRevMaterials.4.124402</a>}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini, Adriana and Eigner, Christof and Silberhorn, Christine and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={124402} }","short":"A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402.","ama":"Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. <i>Phys Rev Materials</i>. 2020;4:124402. doi:<a href=\"https://doi.org/10.1103/PhysRevMaterials.4.124402\">10.1103/PhysRevMaterials.4.124402</a>","ieee":"A. Bocchini, C. Eigner, C. Silberhorn, W. G. Schmidt, and U. Gerstmann, “Understanding gray track formation in KTP: Ti^3+ centers studied from first principles,” <i>Phys. Rev. Materials</i>, vol. 4, p. 124402, 2020, doi: <a href=\"https://doi.org/10.1103/PhysRevMaterials.4.124402\">10.1103/PhysRevMaterials.4.124402</a>.","chicago":"Bocchini, Adriana, Christof Eigner, Christine Silberhorn, Wolf Gero Schmidt, and Uwe Gerstmann. “Understanding Gray Track Formation in KTP: Ti^3+ Centers Studied from First Principles.” <i>Phys. Rev. Materials</i> 4 (2020): 124402. <a href=\"https://doi.org/10.1103/PhysRevMaterials.4.124402\">https://doi.org/10.1103/PhysRevMaterials.4.124402</a>."}},{"doi":"10.1088/2515-7639/ab29ba","oa":"1","date_updated":"2023-04-21T11:36:12Z","author":[{"first_name":"Sergej","last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261"},{"id":"58349","full_name":"Bocchini, Adriana","last_name":"Bocchini","orcid":"https://orcid.org/0000-0002-2134-3075","first_name":"Adriana"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"first_name":"Arno","id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"}],"volume":2,"citation":{"bibtex":"@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2}, DOI={<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2019}, pages={045003} }","mla":"Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” <i>Journal of Physics: Materials</i>, vol. 2, IOP Publishing, 2019, p. 045003, doi:<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>.","short":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003.","apa":"Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. <i>Journal of Physics: Materials</i>, <i>2</i>, 045003. <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">https://doi.org/10.1088/2515-7639/ab29ba</a>","ieee":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” <i>Journal of Physics: Materials</i>, vol. 2, p. 045003, 2019, doi: <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>.","chicago":"Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” <i>Journal of Physics: Materials</i> 2 (2019): 045003. <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">https://doi.org/10.1088/2515-7639/ab29ba</a>.","ama":"Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. <i>Journal of Physics: Materials</i>. 2019;2:045003. doi:<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>"},"page":"045003","intvolume":"         2","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["2515-7639"]},"article_type":"original","isi":"1","file_date_updated":"2020-08-30T14:29:27Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13365","user_id":"171","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"170"},{"_id":"35"}],"status":"public","type":"journal_article","title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","publisher":"IOP Publishing","date_created":"2019-09-19T14:34:16Z","year":"2019","quality_controlled":"1","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000560410300003"]},"abstract":[{"text":"The KTiOPO4 (KTP) band structure and dielectric function are calculated on various levels of theory starting from density-functional calculations. Within the independent-particle approximation an electronic transport gap of 2.97 eV is obtained that widens to about 5.23 eV when quasiparticle effects are included using the GW approximation. The optical response is shown to be strongly anisotropic due to (i) the slight asymmetry of the TiO6 octahedra in the (001) plane and (ii) their anisotropic distribution along the [001] and [100] directions. In addition, excitonic effects are very important: The solution of the Bethe–Salpeter equation indicates exciton binding energies of the order of 1.5 eV. Calculations that include both quasiparticle and excitonic effects are in good agreement with the measured reflectivity.","lang":"eng"}],"file":[{"date_updated":"2020-08-30T14:29:27Z","date_created":"2020-08-28T09:07:18Z","creator":"schindlm","description":"Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)","file_size":1481174,"title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","access_level":"open_access","file_name":"Neufeld_2019_J._Phys._Mater._2_045003.pdf","file_id":"18535","content_type":"application/pdf","relation":"main_file"}],"publication":"Journal of Physics: Materials"},{"type":"journal_article","publication":"Journal of Physics: Condensed Matter","status":"public","user_id":"171","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"35"}],"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"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"}],"_id":"13429","language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["0953-8984","1361-648X"]},"citation":{"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>","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>.","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>.","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>","short":"A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.","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>.","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} }"},"page":"385401","intvolume":"        31","year":"2019","author":[{"first_name":"Adriana","last_name":"Bocchini","orcid":"https://orcid.org/0000-0002-2134-3075","full_name":"Bocchini, Adriana","id":"58349"},{"first_name":"Sergej","last_name":"Neufeld","id":"23261","full_name":"Neufeld, Sergej"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"date_created":"2019-09-20T12:22:27Z","volume":31,"date_updated":"2023-04-21T11:37:48Z","oa":"1","main_file_link":[{"open_access":"1"}],"doi":"10.1088/1361-648x/ab295c","title":"Oxygen and potassium vacancies in KTP calculated from first principles"}]