## Abstract

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 CeO_{2} and TiO_{2}) and anion p states (Li-doped MgO).

Original language | English |
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Pages (from-to) | 389-394 |

Journal | e-Journal of Surface Science and Nanotechnology |

Volume | 7 |

DOIs | |

Publication status | Published - 2009 |

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