期刊
PHYSICAL REVIEW B
卷 84, 期 12, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.121203
关键词
-
资金
- Lundbeck foundation
- Danish Center for Scientific Computing
- Danish Council for Technology and Innovation
- Danish Council for Strategic Research though the HyCycle Center [2104-07-0041]
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.
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