Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT

Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT

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...

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Bibliographic Details
Main Authors: S V Badalov, A Bocchini, R Wilhelm, A L Kozub, U Gerstmann, W G Schmidt
Format: Article
Language:English
Published: IOP Publishing 2023-01-01
Series:Materials Research Express
Subjects:
density functional theory
hubbard correction
hybrid functionals
amorphous thin film
titanium dioxide
semiconductor
Online Access:https://doi.org/10.1088/2053-1591/ace0fa

Internet

https://doi.org/10.1088/2053-1591/ace0fa

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