{"doi":"10.1088/2053-1591/ace0fa","date_created":"2023-06-26T02:18:11Z","article_type":"original","publication_status":"accepted","_id":"45764","status":"public","year":"2023","author":[{"first_name":"Sabuhi","id":"78800","last_name":"Badalov","full_name":"Badalov, Sabuhi","orcid":"0000-0002-8481-4161"},{"orcid":"0000-0002-2134-3075","full_name":"Bocchini, Adriana","last_name":"Bocchini","first_name":"Adriana","id":"58349"},{"full_name":"Wilhelm, Rene","last_name":"Wilhelm","first_name":"Rene"},{"first_name":"A. L.","last_name":"Kozub","full_name":"Kozub, A. L."},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","first_name":"Uwe","id":"171"},{"first_name":"Wolf Gero","id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076"}],"main_file_link":[{"url":"https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa/pdf","open_access":"1"}],"user_id":"78800","publisher":"IOP Publishing","oa":"1","type":"journal_article","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>","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} }","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>","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>.","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>."},"language":[{"iso":"eng"}],"date_updated":"2023-06-26T09:34:06Z","title":"Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT","related_material":{"link":[{"relation":"confirmation","url":"https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa"}]},"publication":"Materials Research Express","extern":"1","abstract":[{"lang":"eng","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."}]}