First-principles calculations of a corrugated anatase TiO₂ surface

Title: First-principles calculations of a corrugated anatase TiO₂ surface
Creator: Hossain, Faruque M.; Evteev, Alexander V.; Belova, Irina V.; Nowotny, Janusv; Murch, Graeme E.
Relation: Computational Materials Science Vol. 51, Issue 1, p. 78-82
Publisher Link: http://dx.doi.org/10.1016/j.commatsci.2011.07.018
Publisher: Elsevier
Resource Type: journal article
Date: 2012
Description: The structural, electronic and optical properties of a corrugated anatase TiO₂ surface are studied using the pseudopotential density-functional theory (DFT). The calculation of the electronic and optical properties provides the electronic and optical band gaps. The optical band gap is calculated using the photon energy dependent imaginary part of the dielectric function that indicates the exact optical transitions from occupied valence bands to unoccupied conduction bands. The estimated optical band gap is higher than the electronic band gap at the Γ point and shows consistency with the experimental band gap of an anatase TiO₂ thin-film. This result also shows the significant optical anisotropy in directions normal and parallel to the corrugated surface.
Subject: DFT; electronic structure; optical properties; corrugated surface
Identifier: http://hdl.handle.net/1959.13/1309079
Identifier: uon:21765
Identifier: ISSN:0927-0256
Language: eng
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