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