Electronic hole transfer in rutile and anatase TiO2: Effect of a delocalization error in the density functional theory on the charge transfer barrier height

Pawel Zawadzki, Jan Rossmeisl, Karsten Wedel Jacobsen

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Abstract

We analyze the deformation of the potential energy surface (PES) due to the incorrect description of fractional electron systems (the nonlinearity of the energy with electron number) within a (semi) local density functional theory (DFT). Particularly sensitive to this failure are polaronic systems where charge localization is strongly coupled to lattice distortion. As an example we calculate the adiabatic PES for the hole transfer process in rutile and anatase TiO2. (Semi) local DFT leads to qualitatively wrong, barrierless curves. Removal of the nonlinearity improves the PES shape and allows us to calculate hole mobilities.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume84
Issue number12
Pages (from-to)121203
ISSN0163-1829
DOIs
Publication statusPublished - 2011

Bibliographical note

Copyright 2011 American Physical Society

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