{"date_created":"2024-06-24T06:21:04Z","year":"2023","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"author":[{"full_name":"Bocchini, Adriana","orcid":"0000-0002-2134-3075","id":"58349","first_name":"Adriana","last_name":"Bocchini"},{"last_name":"Xie","first_name":"Yingjie","full_name":"Xie, Yingjie"},{"orcid":"0000-0002-2717-5076","id":"468","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"},{"full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","first_name":"Uwe"}],"citation":{"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>.","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).","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>.","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>","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>.","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>"},"project":[{"_id":"53","grant_number":"231447078","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"_id":"168","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","grant_number":"231447078"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"abstract":[{"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>","lang":"eng"}],"_id":"54854","status":"public","publication":"Crystals","publisher":"MDPI AG","publication_status":"published","type":"journal_article","issue":"1","doi":"10.3390/cryst14010005","article_number":"5","publication_identifier":{"issn":["2073-4352"]},"volume":14,"intvolume":"        14","title":"Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles","date_updated":"2024-06-24T06:30:13Z","user_id":"16199","language":[{"iso":"eng"}]}