Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT Article Swipe
S. V. Badalov
,
A. Bocchini
,
René Wilhelm
,
Agnieszka L. Kozub
,
U. Gerstmann
,
W. G. Schmidt
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1088/2053-1591/ace0fa
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1088/2053-1591/ace0fa
As a benchmark, the structural, electronic and optical properties of the three main phases of TiO 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 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 DFT + U, accurate optical spectra are also possible, but only if the Hubbard U is applied on the O 2p electrons exclusively. Furthermore, both methods, the 11.4%-PBE0 hybrid functional and the DFT + U p scheme have been used to study TiO 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 DFT + U p methodology is computationally efficient, but still accurate. It can be applied to well-ordered TiO 2 polymorphs as well as to amorphous TiO 2 and will allow for the calculations of complex titania-based structures.
Related Topics
Concepts
Brookite
Hybrid functional
Density functional theory
Anatase
Rutile
Amorphous solid
Materials science
Electronic structure
Hubbard model
Thin film
Electron
Condensed matter physics
Chemical physics
Computational chemistry
Nanotechnology
Physics
Chemistry
Crystallography
Superconductivity
Quantum mechanics
Photocatalysis
Catalysis
Biochemistry
Organic chemistry
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1088/2053-1591/ace0fa
- https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa/pdf
- OA Status
- gold
- Cited By
- 7
- References
- 118
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4381995578
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4381995578Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1088/2053-1591/ace0faDigital Object Identifier
- Title
-
Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFTWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-06-24Full publication date if available
- Authors
-
S. V. Badalov, A. Bocchini, René Wilhelm, Agnieszka L. Kozub, U. Gerstmann, W. G. SchmidtList of authors in order
- Landing page
-
https://doi.org/10.1088/2053-1591/ace0faPublisher landing page
- PDF URL
-
https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa/pdfDirect link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
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https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa/pdfDirect OA link when available
- Concepts
-
Brookite, Hybrid functional, Density functional theory, Anatase, Rutile, Amorphous solid, Materials science, Electronic structure, Hubbard model, Thin film, Electron, Condensed matter physics, Chemical physics, Computational chemistry, Nanotechnology, Physics, Chemistry, Crystallography, Superconductivity, Quantum mechanics, Photocatalysis, Catalysis, Biochemistry, Organic chemistryTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
7Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 3, 2024: 2, 2023: 2Per-year citation counts (last 5 years)
- References (count)
-
118Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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