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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 and Materials Physics)
Publication date2011
Volume84
Issue12
Pages121203
ISSN1098-0121
DOIs
StatePublished

Bibliographical note

Copyright 2011 American Physical Society

CitationsWeb of Science® Times Cited: 7
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