Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5384480 | Chemical Physics Letters | 2011 | 4 Pages |
Abstract
âºLattice distortion leads to an electronic hole localization in titanium dioxide. ⺠We correct for the delocalization error in semi-local Density Functional Theory. ⺠Self-trapped (localized) hole in anatase is more stable than in rutile.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
PaweÅ Zawadzki, Karsten Wedel Jacobsen, Jan Rossmeisl,