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e-Journal of Surface Science and Nanotechnology
Vol. 7 (2009) P 389-394

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http://doi.org/10.1380/ejssnt.2009.389

Conference -ICSFS-14-

There are many examples of defects in strongly-correlated metal oxides for which density functional theory predicts electronic structures that qualitatively disagree with experimental data. This behaviour arises from the self-interaction error inherent to standard density functionals, and is demonstrated by both p- and n-type systems where the defect state is a small polaron associated with host lattice atoms. An approximate correction is to describe the electron—electron interactions in the orbitals of interest within the DFT+U formalism. This gives improved descriptions for systems where the states of interest are well represented by atomic-like orbitals. The qualitative failure of standard DFT and corresponding improvement achieved with DFT+U is illustrated for cases where the defect state is primarily associated with localised cation f and d states (O vacancies in CeO2 and TiO2) and anion p states (Li-doped MgO). [DOI: 10.1380/ejssnt.2009.389]

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