Electronic hole transfer in rutile and anatase TiO2: Effect of a delocalization error in the density functional theory on the charge transfer barrier height
Publication: Research - peer-review › Journal article – Annual report year: 2011
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.
|Journal||Physical Review B (Condensed Matter and Materials Physics)|
|State||Published - 2011|
Copyright 2011 American Physical Society
|Citations||Web of Science® Times Cited: 9|
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